inchi
stringlengths 17
86
| smiles
stringlengths 1
28
| rotational_constant_a
float64 0
620k
| rotational_constant_b
float64 0.34
438
| rotational_constant_c
float64 0.33
283
| dipole_moment
float64 0
29.6
| polarizability
float64 6.31
197
| homo
float64 -0.43
-0.1
| lumo
float64 -0.18
0.19
| gap
float64 0.02
0.62
| r2
float64 19
3.37k
| zero_point_energy
float64 0.02
0.27
| u0
float64 -714.57
-40.48
| u298
float64 -714.56
-40.48
| h298
float64 -714.56
-40.48
| g298
float64 -714.6
-40.5
| heat_capacity
float64 6
47
|
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
InChI=1S/C4H4F3NO/c5-4(6,7)3-2(9)1-8-3/h3,8H,1H2/t3-/m0/s1
|
FC(F)(F)C1NCC1=O
| 2.66773
| 1.38383
| 1.11356
| 3.618
| 51.61
| -0.2644
| -0.0453
| 0.2191
| 1,038.9298
| 0.084971
| -584.239223
| -584.231251
| -584.230307
| -584.272853
| 28.27
|
InChI=1S/C4H3F3O2/c5-4(6,7)3-2(8)1-9-3/h3H,1H2/t3-/m0/s1
|
FC(F)(F)C1OCC1=O
| 2.67698
| 1.4268
| 1.15235
| 1.8088
| 48.13
| -0.2829
| -0.0545
| 0.2284
| 1,000.4929
| 0.072344
| -604.116299
| -604.108486
| -604.107542
| -604.149772
| 27.266
|
InChI=1S/C6H7F3/c7-6(8,9)5-3-1-2-4-5/h1,3,5H,2,4H2/t5-/m1/s1
|
FC(F)(F)C1CCC=C1
| 2.9867
| 1.30192
| 1.15813
| 2.173
| 62.03
| -0.2549
| 0.0108
| 0.2657
| 1,067.7064
| 0.121987
| -532.279041
| -532.271173
| -532.270229
| -532.312247
| 29.235
|
InChI=1S/C4H5F3N2/c5-4(6,7)3-1-8-2-9-3/h2-3H,1H2,(H,8,9)/t3-/m1/s1
|
FC(F)(F)C1CNC=N1
| 3.24103
| 1.26821
| 1.11804
| 3.8924
| 54.89
| -0.2362
| 0.0142
| 0.2504
| 1,044.8737
| 0.09943
| -564.386613
| -564.378982
| -564.378037
| -564.419667
| 27.669
|
InChI=1S/C4H4F3NO/c5-4(6,7)3-1-9-2-8-3/h2-3H,1H2/t3-/m1/s1
|
FC(F)(F)C1COC=N1
| 3.23355
| 1.30378
| 1.15828
| 2.3085
| 50.79
| -0.2699
| 0.0025
| 0.2724
| 1,005.3611
| 0.087097
| -584.265469
| -584.258047
| -584.257103
| -584.298462
| 26.35
|
InChI=1S/C5H6F3N/c6-5(7,8)4-2-1-3-9-4/h1-2,4,9H,3H2/t4-/m0/s1
|
FC(F)(F)C1NCC=C1
| 3.17406
| 1.25033
| 1.10344
| 3.0227
| 59.1
| -0.2294
| 0.0076
| 0.237
| 1,080.9427
| 0.110272
| -548.316196
| -548.308348
| -548.307403
| -548.349419
| 28.844
|
InChI=1S/C5H5F3O/c6-5(7,8)4-2-1-3-9-4/h1-2,4H,3H2/t4-/m0/s1
|
FC(F)(F)C1OCC=C1
| 3.13824
| 1.32675
| 1.17471
| 2.7976
| 55.56
| -0.2555
| -0.0022
| 0.2532
| 1,022.918
| 0.097599
| -568.194934
| -568.187267
| -568.186323
| -568.228057
| 27.745
|
InChI=1S/C6H9F3/c7-6(8,9)5-3-1-2-4-5/h5H,1-4H2
|
FC(F)(F)C1CCCC1
| 2.9212
| 1.21137
| 1.07883
| 2.1757
| 63.72
| -0.3295
| 0.0742
| 0.4037
| 1,150.7833
| 0.146035
| -533.487363
| -533.479169
| -533.478225
| -533.521102
| 30.72
|
InChI=1S/C5H8F3N/c6-5(7,8)4-2-1-3-9-4/h4,9H,1-3H2/t4-/m1/s1
|
FC(F)(F)C1CCCN1
| 2.77884
| 1.34265
| 1.21603
| 1.3053
| 59.98
| -0.2296
| 0.0798
| 0.3094
| 1,058.2891
| 0.134806
| -549.526137
| -549.517959
| -549.517015
| -549.559729
| 30.105
|
InChI=1S/C5H7F3O/c6-5(7,8)4-2-1-3-9-4/h4H,1-3H2/t4-/m1/s1
|
FC(F)(F)C1CCCO1
| 2.93266
| 1.3033
| 1.16908
| 2.7935
| 57.02
| -0.2648
| 0.0785
| 0.3433
| 1,065.054
| 0.121915
| -569.405896
| -569.397886
| -569.396941
| -569.439434
| 29.186
|
InChI=1S/C5H7F3O/c6-5(7,8)4-1-2-9-3-4/h4H,1-3H2/t4-/m0/s1
|
FC(F)(F)C1CCOC1
| 3.02768
| 1.22054
| 1.09228
| 1.3386
| 56.76
| -0.2616
| 0.0725
| 0.3341
| 1,097.6875
| 0.122225
| -569.404112
| -569.396135
| -569.395191
| -569.437796
| 29.028
|
InChI=1S/C4H5F3O2/c5-4(6,7)3-1-8-2-9-3/h3H,1-2H2/t3-/m1/s1
|
FC(F)(F)C1COCO1
| 3.14272
| 1.26603
| 1.13315
| 1.1181
| 49.96
| -0.2776
| 0.0742
| 0.3518
| 1,038.9585
| 0.098256
| -605.325368
| -605.317656
| -605.316711
| -605.358645
| 27.387
|
InChI=1S/C4H5F3O2/c5-4(6,7)3-8-1-2-9-3/h3H,1-2H2
|
FC(F)(F)C1OCCO1
| 2.93378
| 1.40176
| 1.26552
| 2.2702
| 49.89
| -0.2785
| 0.0784
| 0.3569
| 983.1363
| 0.097881
| -605.325892
| -605.317931
| -605.316987
| -605.360269
| 27.556
|
InChI=1S/C6H3F3/c1-2-3-4-5-6(7,8)9/h1H,5H2
|
FC(F)(F)CC#CC#C
| 4.79169
| 0.66826
| 0.65653
| 1.6095
| 68.07
| -0.2572
| -0.0277
| 0.2295
| 1,598.7236
| 0.072066
| -529.806269
| -529.797677
| -529.796733
| -529.840719
| 30.328
|
InChI=1S/C5H2F3N/c6-5(7,8)3-1-2-4-9/h3H2
|
FC(F)(F)CC#CC#N
| 4.80597
| 0.66627
| 0.65489
| 4.0403
| 61.12
| -0.3026
| -0.0569
| 0.2457
| 1,566.1488
| 0.061736
| -545.904666
| -545.896425
| -545.89548
| -545.939007
| 28.186
|
InChI=1S/C5H3F3O/c6-5(7,8)3-1-2-4-9/h4H,3H2
|
FC(F)(F)CC#CC=O
| 4.84078
| 0.62543
| 0.61594
| 1.9609
| 58.49
| -0.2768
| -0.0728
| 0.2041
| 1,669.9711
| 0.071735
| -566.97177
| -566.962894
| -566.96195
| -567.007622
| 29.305
|
InChI=1S/C5H3F3O/c1-2-4(9)3-5(6,7)8/h1H,3H2
|
FC(F)(F)CC(=O)C#C
| 3.57952
| 0.93266
| 0.85531
| 4.1204
| 54.69
| -0.2838
| -0.0746
| 0.2091
| 1,265.6849
| 0.070942
| -566.970591
| -566.961886
| -566.960942
| -567.005415
| 30.106
|
InChI=1S/C4H2F3NO/c5-4(6,7)1-3(9)2-8/h1H2
|
FC(F)(F)CC(=O)C#N
| 3.58914
| 0.92948
| 0.85319
| 2.1486
| 49.58
| -0.318
| -0.1058
| 0.2122
| 1,241.5217
| 0.060286
| -583.068038
| -583.05963
| -583.058686
| -583.102647
| 28.322
|
InChI=1S/C4H3F3O2/c5-4(6,7)1-3(9)2-8/h2H,1H2
|
FC(F)(F)CC(=O)C=O
| 3.10618
| 0.98549
| 0.86632
| 1.5682
| 48.68
| -0.2711
| -0.1131
| 0.158
| 1,240.2106
| 0.070879
| -604.146523
| -604.137851
| -604.136906
| -604.181984
| 29.124
|
InChI=1S/C6H11F3/c1-5(2,3)4-6(7,8)9/h4H2,1-3H3
|
CC(C)(C)CC(F)(F)F
| 2.56631
| 1.03994
| 1.02563
| 2.03
| 67.82
| -0.3236
| 0.0665
| 0.3901
| 1,290.1918
| 0.165102
| -534.679822
| -534.669843
| -534.668899
| -534.714975
| 37.376
|
InChI=1S/C3H2F6/c4-2(5,6)1-3(7,8)9/h1H2
|
FC(F)(F)CC(F)(F)F
| 2.91339
| 1.06847
| 1.05209
| 1.7398
| 37.56
| -0.3806
| 0.0815
| 0.462
| 1,075.5213
| 0.058136
| -714.568061
| -714.560153
| -714.559209
| -714.602138
| 27.742
|
InChI=1S/C5H9F3O/c1-4(2,9)3-5(6,7)8/h9H,3H2,1-2H3
|
CC(C)(O)CC(F)(F)F
| 2.67234
| 1.06337
| 1.04274
| 2.5084
| 60.92
| -0.2738
| 0.057
| 0.3308
| 1,235.008
| 0.140927
| -570.607745
| -570.597781
| -570.596837
| -570.642962
| 36.558
|
InChI=1S/C6H9F3/c1-5(2-3-5)4-6(7,8)9/h2-4H2,1H3
|
CC1(CC(F)(F)F)CC1
| 2.84131
| 1.10155
| 1.00802
| 1.9798
| 64.58
| -0.2795
| 0.0779
| 0.3574
| 1,225.9486
| 0.14315
| -533.459254
| -533.450266
| -533.449322
| -533.493621
| 33.576
|
InChI=1S/C5H8F3N/c1-4(3-9-4)2-5(6,7)8/h9H,2-3H2,1H3/t4-/m1/s1
|
CC1(CC(F)(F)F)CN1
| 2.87354
| 1.10251
| 1.00708
| 2.0919
| 61.06
| -0.2531
| 0.0716
| 0.3247
| 1,204.1357
| 0.131875
| -549.501529
| -549.492673
| -549.491729
| -549.535977
| 32.667
|
InChI=1S/C5H7F3O/c1-4(3-9-4)2-5(6,7)8/h2-3H2,1H3/t4-/m1/s1
|
CC1(CC(F)(F)F)CO1
| 2.89528
| 1.10084
| 1.00396
| 0.6717
| 57.35
| -0.2758
| 0.0751
| 0.3509
| 1,186.4184
| 0.118894
| -569.384382
| -569.375552
| -569.374608
| -569.418907
| 32.034
|
InChI=1S/C5H7F3O/c6-5(7,8)3-4(9)1-2-4/h9H,1-3H2
|
OC1(CC(F)(F)F)CC1
| 2.98126
| 1.10089
| 1.02065
| 2.8434
| 57.72
| -0.2637
| 0.0626
| 0.3263
| 1,180.2476
| 0.119146
| -569.381806
| -569.373022
| -569.372078
| -569.416155
| 32.511
|
InChI=1S/C6H9F3/c7-6(8,9)4-5-2-1-3-5/h5H,1-4H2
|
FC(F)(F)CC1CCC1
| 3.57186
| 0.89355
| 0.84458
| 2.079
| 64.86
| -0.3057
| 0.0849
| 0.3906
| 1,380.1288
| 0.14448
| -533.459299
| -533.450712
| -533.449768
| -533.493665
| 31.624
|
InChI=1S/C5H7F3O/c6-5(7,8)3-4-1-2-9-4/h4H,1-3H2/t4-/m1/s1
|
FC(F)(F)CC1CCO1
| 3.6445
| 0.92874
| 0.87893
| 3.4567
| 57.92
| -0.2559
| 0.0744
| 0.3302
| 1,307.9112
| 0.120482
| -569.379214
| -569.370742
| -569.369798
| -569.413927
| 29.97
|
InChI=1S/C5H7F3O/c6-5(7,8)1-4-2-9-3-4/h4H,1-3H2
|
FC(F)(F)CC1COC1
| 3.66682
| 0.89443
| 0.84904
| 1.4845
| 57.36
| -0.2529
| 0.0729
| 0.3258
| 1,323.3573
| 0.120706
| -569.376092
| -569.367636
| -569.366692
| -569.410741
| 29.804
|
InChI=1S/C5H8F3N/c6-5(7,8)4-9-2-1-3-9/h1-4H2
|
FC(F)(F)CN1CCC1
| 3.66098
| 0.93609
| 0.88321
| 2.5899
| 62.28
| -0.2287
| 0.0784
| 0.3071
| 1,317.6999
| 0.132725
| -549.492446
| -549.483984
| -549.48304
| -549.526649
| 30.595
|
InChI=1S/C6H9F3/c7-6(8,9)4-3-5-1-2-5/h5H,1-4H2
|
FC(F)(F)CCC1CC1
| 3.87146
| 0.70036
| 0.68633
| 2.2152
| 65.06
| -0.2862
| 0.0884
| 0.3746
| 1,639.3433
| 0.143782
| -533.456379
| -533.447373
| -533.446428
| -533.491578
| 32.67
|
InChI=1S/C5H7F3O/c6-5(7,8)2-1-4-3-9-4/h4H,1-3H2/t4-/m0/s1
|
FC(F)(F)CCC1CO1
| 3.96659
| 0.71241
| 0.69913
| 2.3795
| 58.16
| -0.2757
| 0.0927
| 0.3684
| 1,565.2105
| 0.11977
| -569.378602
| -569.369829
| -569.368885
| -569.413735
| 30.927
|
InChI=1S/C5H8F3N/c6-5(7,8)1-2-9-3-4-9/h1-4H2
|
FC(F)(F)CCN1CC1
| 3.95361
| 0.73089
| 0.71494
| 2.1517
| 62.17
| -0.2443
| 0.0858
| 0.3302
| 1,561.1654
| 0.132077
| -549.489181
| -549.480384
| -549.47944
| -549.524066
| 31.583
|
InChI=1S/C5H8F3N/c6-5(7,8)3-9-4-1-2-4/h4,9H,1-3H2
|
FC(F)(F)CNC1CC1
| 3.6887
| 0.84105
| 0.82109
| 2.7275
| 61.75
| -0.2291
| 0.0707
| 0.2998
| 1,413.1205
| 0.132295
| -549.489683
| -549.48081
| -549.479866
| -549.524593
| 32.282
|
InChI=1S/C5H7F3O/c6-5(7,8)3-9-4-1-2-4/h4H,1-3H2
|
FC(F)(F)COC1CC1
| 3.4085
| 1.02955
| 0.95795
| 1.5719
| 58.35
| -0.2563
| 0.0776
| 0.3339
| 1,227.9502
| 0.119444
| -569.366177
| -569.35751
| -569.356566
| -569.400764
| 31.197
|
InChI=1S/C6H7F3/c1-2-3-4-5-6(7,8)9/h1H,3-5H2
|
FC(F)(F)CCCC#C
| 4.29891
| 0.62322
| 0.60874
| 1.7357
| 63.82
| -0.2684
| 0.0461
| 0.3146
| 1,747.5981
| 0.11876
| -532.235845
| -532.226415
| -532.225471
| -532.271454
| 33.322
|
InChI=1S/C5H6F3N/c6-5(7,8)3-1-2-4-9/h1-3H2
|
FC(F)(F)CCCC#N
| 4.34133
| 0.62031
| 0.60681
| 3.3305
| 58.92
| -0.3301
| 0.0243
| 0.3544
| 1,714.9619
| 0.108582
| -548.343218
| -548.334174
| -548.33323
| -548.378625
| 31.19
|
InChI=1S/C5H6F3N/c1-2-3-9-4-5(6,7)8/h1,9H,3-4H2
|
FC(F)(F)CNCC#C
| 3.30275
| 0.86376
| 0.81902
| 2.4692
| 59.67
| -0.25
| 0.0336
| 0.2835
| 1,372.0085
| 0.107854
| -548.268774
| -548.25962
| -548.258676
| -548.304125
| 32.51
|
InChI=1S/C4H5F3N2/c5-4(6,7)3-9-2-1-8/h9H,2-3H2
|
FC(F)(F)CNCC#N
| 3.32406
| 0.86937
| 0.82533
| 2.4078
| 54.92
| -0.2723
| 0.0122
| 0.2845
| 1,335.89
| 0.097511
| -564.375637
| -564.366835
| -564.365891
| -564.410792
| 30.515
|
InChI=1S/C5H5F3O/c1-2-3-9-4-5(6,7)8/h1H,3-4H2
|
FC(F)(F)COCC#C
| 4.26963
| 0.69679
| 0.67513
| 2.7091
| 57.89
| -0.2726
| 0.0173
| 0.2899
| 1,580.8729
| 0.09435
| -568.139842
| -568.130595
| -568.129651
| -568.175567
| 31.639
|
InChI=1S/C4H4F3NO/c5-4(6,7)3-9-2-1-8/h2-3H2
|
FC(F)(F)COCC#N
| 4.29889
| 0.69552
| 0.67471
| 4.3125
| 53
| -0.3077
| -0.007
| 0.3007
| 1,548.2697
| 0.084061
| -584.243696
| -584.234807
| -584.233863
| -584.279286
| 29.6
|
InChI=1S/C5H7F3O/c6-5(7,8)3-1-2-4-9/h4H,1-3H2
|
FC(F)(F)CCCC=O
| 4.38127
| 0.57685
| 0.57279
| 1.7957
| 59.2
| -0.2592
| -0.0302
| 0.2291
| 1,827.4505
| 0.118565
| -569.413103
| -569.403637
| -569.402693
| -569.44953
| 32.145
|
InChI=1S/C4H6F3NO/c5-4(6,7)1-2-8-3-9/h3H,1-2H2,(H,8,9)
|
FC(F)(F)CCNC=O
| 3.39432
| 0.78272
| 0.73375
| 4.062
| 55.32
| -0.2627
| 0.0182
| 0.2809
| 1,471.9585
| 0.108513
| -585.484878
| -585.475697
| -585.474753
| -585.520766
| 31.397
|
InChI=1S/C4H6F3NO/c5-4(6,7)1-2-9-3-8/h3,8H,1-2H2
|
FC(F)(F)CCOC=N
| 4.80112
| 0.60562
| 0.59843
| 2.0154
| 57.54
| -0.2726
| 0.0122
| 0.2848
| 1,755.2959
| 0.107688
| -585.45198
| -585.442583
| -585.441639
| -585.489212
| 31.235
|
InChI=1S/C4H5F3O2/c5-4(6,7)1-2-9-3-8/h3H,1-2H2
|
FC(F)(F)CCOC=O
| 4.42732
| 0.6244
| 0.62044
| 1.9518
| 52.79
| -0.2907
| -0.0037
| 0.2869
| 1,674.5356
| 0.095722
| -605.354752
| -605.345771
| -605.344827
| -605.390781
| 30.104
|
InChI=1S/C4H6F3NO/c5-4(6,7)3-8-1-2-9/h2,8H,1,3H2
|
FC(F)(F)CNCC=O
| 3.62808
| 0.70154
| 0.67208
| 1.9963
| 55.54
| -0.253
| -0.0358
| 0.2172
| 1,584.4565
| 0.10731
| -585.44628
| -585.437081
| -585.436137
| -585.482309
| 31.396
|
InChI=1S/C4H5F3O2/c5-4(6,7)3-9-2-1-8/h1H,2-3H2
|
FC(F)(F)COCC=O
| 4.63553
| 0.62971
| 0.61897
| 1.9547
| 52.64
| -0.2689
| -0.0391
| 0.2298
| 1,679.7094
| 0.094012
| -605.320525
| -605.311179
| -605.310235
| -605.357031
| 30.679
|
InChI=1S/C6H7F3/c1-5(2)3-4-6(7,8)9/h5H,1-2H3
|
CC(C)C#CC(F)(F)F
| 3.28723
| 0.69326
| 0.65217
| 3.3409
| 66.79
| -0.2875
| 0.0148
| 0.3023
| 1,719.3194
| 0.118492
| -532.233086
| -532.223302
| -532.222358
| -532.270551
| 33.864
|
InChI=1S/C5H5F3O/c1-4(9)2-3-5(6,7)8/h4,9H,1H3/t4-/m1/s1
|
CC(O)C#CC(F)(F)F
| 3.39328
| 0.68454
| 0.64719
| 2.4492
| 59.47
| -0.2896
| -0.004
| 0.2856
| 1,672.2212
| 0.09484
| -568.153286
| -568.143756
| -568.142812
| -568.191319
| 32.629
|
InChI=1S/C5H7F3O/c1-3(2)4(9)5(6,7)8/h3H,1-2H3
|
CC(C)C(=O)C(F)(F)F
| 2.50576
| 1.15787
| 1.06669
| 2.5013
| 58.21
| -0.273
| -0.0514
| 0.2216
| 1,192.2841
| 0.118114
| -569.41173
| -569.402054
| -569.401109
| -569.447449
| 33.606
|
InChI=1S/C4H5F3O2/c1-2(8)3(9)4(5,6)7/h2,8H,1H3/t2-/m1/s1
|
CC(O)C(=O)C(F)(F)F
| 2.57501
| 1.24399
| 1.03441
| 1.2649
| 51.67
| -0.2848
| -0.0676
| 0.2172
| 1,126.8002
| 0.094469
| -605.336844
| -605.32763
| -605.326685
| -605.371928
| 32.103
|
InChI=1S/C4H7F3N2/c1-9(2)3(8)4(5,6)7/h8H,1-2H3
|
CN(C)C(=N)C(F)(F)F
| 2.54766
| 1.33781
| 1.05528
| 2.0714
| 60.76
| -0.2311
| 0.0037
| 0.2347
| 1,137.8637
| 0.120012
| -565.569258
| -565.5598
| -565.558856
| -565.604017
| 33.132
|
InChI=1S/C4H6F3NO/c1-8(2)3(9)4(5,6)7/h1-2H3
|
CN(C)C(=O)C(F)(F)F
| 2.5602
| 1.33547
| 1.05291
| 3.9033
| 56.59
| -0.2593
| -0.0046
| 0.2547
| 1,126.564
| 0.107388
| -585.470666
| -585.461091
| -585.460147
| -585.506262
| 32.433
|
InChI=1S/C6H11F3/c1-4(2)5(3)6(7,8)9/h4-5H,1-3H3/t5-/m1/s1
|
CC(C)C(C)C(F)(F)F
| 2.29293
| 1.25379
| 0.98117
| 2.0307
| 67.76
| -0.3256
| 0.0807
| 0.4063
| 1,264.5121
| 0.165446
| -534.678032
| -534.667875
| -534.666931
| -534.713662
| 37.147
|
InChI=1S/C5H10F3N/c1-3(2)4(9)5(6,7)8/h3-4H,9H2,1-2H3/t4-/m1/s1
|
CC(C)C(N)C(F)(F)F
| 2.40121
| 1.1276
| 1.07496
| 0.8751
| 64
| -0.2567
| 0.0707
| 0.3275
| 1,234.9151
| 0.154918
| -550.72478
| -550.714809
| -550.713865
| -550.759763
| 36.622
|
InChI=1S/C5H9F3O/c1-3(2)4(9)5(6,7)8/h3-4,9H,1-2H3/t4-/m1/s1
|
CC(C)C(O)C(F)(F)F
| 2.45462
| 1.14981
| 1.0798
| 1.718
| 60.6
| -0.2875
| 0.0626
| 0.3501
| 1,207.689
| 0.141979
| -570.603401
| -570.593533
| -570.592588
| -570.638365
| 35.879
|
InChI=1S/C5H10F3N/c1-4(9(2)3)5(6,7)8/h4H,1-3H3/t4-/m1/s1
|
CC(N(C)C)C(F)(F)F
| 2.37834
| 1.17202
| 1.11625
| 2.3901
| 64.58
| -0.2182
| 0.0713
| 0.2896
| 1,209.2604
| 0.153774
| -550.706847
| -550.696793
| -550.695849
| -550.742013
| 36.264
|
InChI=1S/C5H9F3O/c1-3(4(2)9)5(6,7)8/h3-4,9H,1-2H3/t3-,4-/m1/s1
|
CC(O)C(C)C(F)(F)F
| 2.34458
| 1.27784
| 1.00658
| 2.8447
| 60.74
| -0.2735
| 0.0678
| 0.3412
| 1,207.0263
| 0.141455
| -570.603937
| -570.593841
| -570.592897
| -570.63942
| 36.225
|
InChI=1S/C4H8F3NO/c1-2(9)3(8)4(5,6)7/h2-3,9H,8H2,1H3/t2-,3-/m1/s1
|
CC(O)C(N)C(F)(F)F
| 2.37934
| 1.27862
| 1.01408
| 1.9248
| 57.26
| -0.2595
| 0.0679
| 0.3273
| 1,182.5843
| 0.13077
| -586.649183
| -586.639303
| -586.638358
| -586.684289
| 35.662
|
InChI=1S/C4H7F3O2/c1-2(8)3(9)4(5,6)7/h2-3,8-9H,1H3/t2-,3-/m1/s1
|
CC(O)C(O)C(F)(F)F
| 2.41719
| 1.27004
| 1.00847
| 1.9889
| 53.91
| -0.2702
| 0.0564
| 0.3266
| 1,170.4364
| 0.117917
| -606.526038
| -606.516279
| -606.515335
| -606.561307
| 34.893
|
InChI=1S/C6H11F3/c1-5(2)3-4-6(7,8)9/h5H,3-4H2,1-2H3
|
CC(C)CCC(F)(F)F
| 3.18321
| 0.72007
| 0.67399
| 2.2538
| 68.44
| -0.3258
| 0.0757
| 0.4015
| 1,702.015
| 0.165726
| -534.68044
| -534.670309
| -534.669365
| -534.716605
| 36.468
|
InChI=1S/C5H10F3N/c1-4(2)9-3-5(6,7)8/h4,9H,3H2,1-2H3
|
CC(C)NCC(F)(F)F
| 3.17468
| 0.85605
| 0.79534
| 2.8046
| 65.38
| -0.2339
| 0.0686
| 0.3025
| 1,478.5844
| 0.154325
| -550.716151
| -550.70615
| -550.705205
| -550.751981
| 36.018
|
InChI=1S/C5H9F3O/c1-4(2)9-3-5(6,7)8/h4H,3H2,1-2H3
|
CC(C)OCC(F)(F)F
| 3.19526
| 0.88819
| 0.82414
| 2.447
| 62.11
| -0.2682
| 0.0746
| 0.3428
| 1,425.759
| 0.141539
| -570.595125
| -570.585257
| -570.584313
| -570.630975
| 35.014
|
InChI=1S/C5H9F3O/c1-4(9)2-3-5(6,7)8/h4,9H,2-3H2,1H3/t4-/m1/s1
|
CC(O)CCC(F)(F)F
| 3.3001
| 0.72511
| 0.68268
| 2.2562
| 61.44
| -0.2772
| 0.0641
| 0.3413
| 1,635.3234
| 0.142069
| -570.607692
| -570.597805
| -570.596861
| -570.643747
| 35.292
|
InChI=1S/C5H8F3N/c6-5(7,8)4(9)3-1-2-3/h3-4H,1-2,9H2/t4-/m0/s1
|
NC(C1CC1)C(F)(F)F
| 2.57622
| 1.22991
| 1.01834
| 0.9583
| 60.93
| -0.2554
| 0.0832
| 0.3386
| 1,181.9442
| 0.132594
| -549.500981
| -549.492043
| -549.491099
| -549.535218
| 32.929
|
InChI=1S/C4H7F3N2/c5-4(6,7)3(8)2-1-9-2/h2-3,9H,1,8H2/t2-,3+/m1/s1
|
NC(C1CN1)C(F)(F)F
| 2.64503
| 1.20585
| 1.01044
| 1.0211
| 57.5
| -0.2532
| 0.0711
| 0.3242
| 1,164.7969
| 0.1213
| -565.539747
| -565.530889
| -565.529945
| -565.574375
| 31.963
|
InChI=1S/C4H6F3NO/c5-4(6,7)3(8)2-1-9-2/h2-3H,1,8H2/t2-,3+/m1/s1
|
NC(C1CO1)C(F)(F)F
| 2.92593
| 1.17579
| 1.06492
| 3.6377
| 53.86
| -0.2601
| 0.0619
| 0.322
| 1,122.2226
| 0.10871
| -585.419851
| -585.411259
| -585.410314
| -585.453766
| 31.099
|
InChI=1S/C5H7F3O/c6-5(7,8)4(9)3-1-2-3/h3-4,9H,1-2H2/t4-/m0/s1
|
OC(C1CC1)C(F)(F)F
| 2.63509
| 1.21779
| 1.01719
| 2.0144
| 57.56
| -0.2844
| 0.0709
| 0.3554
| 1,168.5627
| 0.11955
| -569.379145
| -569.370214
| -569.36927
| -569.413648
| 32.309
|
InChI=1S/C4H6F3NO/c5-4(6,7)3(9)2-1-8-2/h2-3,8-9H,1H2/t2-,3+/m1/s1
|
OC(C1CN1)C(F)(F)F
| 2.69801
| 1.20071
| 1.01276
| 0.7771
| 54.2
| -0.261
| 0.0622
| 0.3232
| 1,148.7198
| 0.108376
| -585.417354
| -585.408579
| -585.407635
| -585.451867
| 31.273
|
InChI=1S/C4H5F3O2/c5-4(6,7)3(8)2-1-9-2/h2-3,8H,1H2/t2-,3+/m1/s1
|
OC(C1CO1)C(F)(F)F
| 3.0181
| 1.17995
| 1.07931
| 2.661
| 50.41
| -0.2901
| 0.07
| 0.3601
| 1,096.6059
| 0.096259
| -605.302259
| -605.29395
| -605.293006
| -605.335921
| 29.904
|
InChI=1S/C6H9F3/c1-4(5-2-3-5)6(7,8)9/h4-5H,2-3H2,1H3/t4-/m0/s1
|
CC(C1CC1)C(F)(F)F
| 2.5307
| 1.23104
| 1.01301
| 2.0698
| 64.42
| -0.2903
| 0.0866
| 0.3768
| 1,205.236
| 0.143306
| -533.457959
| -533.448891
| -533.447947
| -533.492278
| 33.468
|
InChI=1S/C5H8F3N/c1-3(4-2-9-4)5(6,7)8/h3-4,9H,2H2,1H3/t3-,4+/m0/s1
|
CC(C1CN1)C(F)(F)F
| 2.56327
| 1.22799
| 1.01374
| 1.431
| 60.91
| -0.2542
| 0.0655
| 0.3198
| 1,179.9292
| 0.132088
| -549.496516
| -549.487567
| -549.486622
| -549.530893
| 32.495
|
InChI=1S/C5H7F3O/c1-3(4-2-9-4)5(6,7)8/h3-4H,2H2,1H3/t3-,4+/m0/s1
|
CC(C1CO1)C(F)(F)F
| 2.60887
| 1.21407
| 1.00801
| 0.3618
| 57.4
| -0.2786
| 0.0862
| 0.3649
| 1,165.974
| 0.119171
| -569.379029
| -569.37011
| -569.369166
| -569.413617
| 31.795
|
InChI=1S/C5H8F3N/c1-4(5(6,7)8)9-2-3-9/h4H,2-3H2,1H3/t4-/m1/s1
|
CC(N1CC1)C(F)(F)F
| 2.59256
| 1.29304
| 1.05842
| 2.5359
| 61.72
| -0.2487
| 0.0779
| 0.3265
| 1,148.495
| 0.131402
| -549.490592
| -549.481729
| -549.480785
| -549.524578
| 32.463
|
InChI=1S/C5H6F3N/c1-2-3-4(9)5(6,7)8/h1,4H,3,9H2/t4-/m0/s1
|
NC(CC#C)C(F)(F)F
| 3.13811
| 0.95231
| 0.86653
| 0.5405
| 59.52
| -0.2587
| 0.0484
| 0.3071
| 1,300.2237
| 0.107554
| -548.279488
| -548.270177
| -548.269233
| -548.314164
| 33.555
|
InChI=1S/C4H5F3N2/c5-4(6,7)3(9)1-2-8/h3H,1,9H2/t3-/m0/s1
|
NC(CC#N)C(F)(F)F
| 3.25692
| 0.96298
| 0.87419
| 1.44
| 54.8
| -0.2739
| 0.0172
| 0.2911
| 1,256.0413
| 0.097154
| -564.386435
| -564.377517
| -564.376572
| -564.420836
| 31.498
|
InChI=1S/C5H5F3O/c1-2-3-4(9)5(6,7)8/h1,4,9H,3H2/t4-/m0/s1
|
OC(CC#C)C(F)(F)F
| 3.28436
| 0.95424
| 0.87052
| 1.2992
| 56.17
| -0.2719
| 0.0401
| 0.3119
| 1,277.6906
| 0.094628
| -568.157236
| -568.148028
| -568.147084
| -568.191965
| 32.786
|
InChI=1S/C4H4F3NO/c5-4(6,7)3(9)1-2-8/h3,9H,1H2/t3-/m0/s1
|
OC(CC#N)C(F)(F)F
| 3.30039
| 0.95638
| 0.87182
| 3.0045
| 51.5
| -0.314
| 0.0182
| 0.3321
| 1,246.978
| 0.084429
| -584.263507
| -584.25472
| -584.253776
| -584.297939
| 30.632
|
InChI=1S/C6H7F3/c1-3-4-5(2)6(7,8)9/h1,5H,4H2,2H3/t5-/m0/s1
|
CC(CC#C)C(F)(F)F
| 3.1094
| 0.95194
| 0.86226
| 1.5177
| 62.95
| -0.272
| 0.0447
| 0.3167
| 1,319.1182
| 0.118289
| -532.237521
| -532.228056
| -532.227112
| -532.272447
| 34.043
|
InChI=1S/C5H6F3N/c1-4(2-3-9)5(6,7)8/h4H,2H2,1H3/t4-/m0/s1
|
CC(CC#N)C(F)(F)F
| 3.12622
| 0.9547
| 0.86352
| 1.9843
| 58.11
| -0.3331
| 0.023
| 0.3561
| 1,287.5925
| 0.107995
| -548.344593
| -548.335485
| -548.334541
| -548.37939
| 31.96
|
InChI=1S/C4H5F3N2/c5-4(6,7)1-3(9)2-8/h3H,1,9H2/t3-/m0/s1
|
NC(CC(F)(F)F)C#N
| 3.12855
| 0.92725
| 0.83554
| 2.744
| 54.95
| -0.275
| 0.0138
| 0.2888
| 1,302.9102
| 0.09725
| -564.382331
| -564.373418
| -564.372474
| -564.417058
| 31.403
|
InChI=1S/C5H5F3O/c1-2-4(9)3-5(6,7)8/h1,4,9H,3H2/t4-/m1/s1
|
OC(CC(F)(F)F)C#C
| 3.25849
| 0.92159
| 0.8414
| 2.8021
| 56.46
| -0.2808
| 0.0199
| 0.3007
| 1,310.6542
| 0.094678
| -568.155618
| -568.14641
| -568.145466
| -568.190581
| 32.686
|
InChI=1S/C4H4F3NO/c5-4(6,7)1-3(9)2-8/h3,9H,1H2/t3-/m0/s1
|
OC(CC(F)(F)F)C#N
| 3.27506
| 0.92285
| 0.84329
| 1.6115
| 51.66
| -0.3196
| -0.002
| 0.3176
| 1,280.5331
| 0.084313
| -584.259993
| -584.251158
| -584.250214
| -584.294673
| 30.67
|
InChI=1S/C6H7F3/c1-3-5(2)4-6(7,8)9/h1,5H,4H2,2H3/t5-/m1/s1
|
CC(CC(F)(F)F)C#C
| 2.47766
| 1.11642
| 0.9129
| 2.1481
| 63.19
| -0.2682
| 0.0471
| 0.3153
| 1,272.8481
| 0.118367
| -532.234766
| -532.225345
| -532.224401
| -532.269856
| 33.909
|
InChI=1S/C5H6F3N/c1-4(3-9)2-5(6,7)8/h4H,2H2,1H3/t4-/m0/s1
|
CC(CC(F)(F)F)C#N
| 2.5261
| 1.11544
| 0.91845
| 4.3654
| 58.33
| -0.3272
| 0.0266
| 0.3538
| 1,245.8088
| 0.10809
| -548.341914
| -548.332832
| -548.331888
| -548.376856
| 31.855
|
InChI=1S/C4H5F3O2/c5-4(6,7)1-3(9)2-8/h2-3,9H,1H2/t3-/m0/s1
|
OC(CC(F)(F)F)C=O
| 3.5511
| 0.8641
| 0.8098
| 2.4368
| 52.01
| -0.2884
| -0.0526
| 0.2358
| 1,336.5765
| 0.094971
| -605.339539
| -605.33068
| -605.329735
| -605.374469
| 30.955
|
InChI=1S/C5H7F3O/c1-4(3-9)2-5(6,7)8/h3-4H,2H2,1H3/t4-/m0/s1
|
CC(CC(F)(F)F)C=O
| 2.52204
| 1.07298
| 0.90107
| 3.5277
| 58.51
| -0.2569
| -0.0271
| 0.2297
| 1,279.896
| 0.118278
| -569.413637
| -569.404257
| -569.403313
| -569.448993
| 32.783
|
InChI=1S/C4H6F3NO/c1-8(3-9)2-4(5,6)7/h3H,2H2,1H3
|
CN(CC(F)(F)F)C=O
| 3.07405
| 0.99933
| 0.9044
| 3.0353
| 56.21
| -0.2596
| 0.015
| 0.2746
| 1,252.7508
| 0.107996
| -585.477865
| -585.468682
| -585.467738
| -585.513305
| 31.411
|
InChI=1S/C5H7F3O/c1-4(2-3-9)5(6,7)8/h3-4H,2H2,1H3/t4-/m0/s1
|
CC(CC=O)C(F)(F)F
| 3.06253
| 0.89941
| 0.82007
| 1.3982
| 58.39
| -0.2635
| -0.0338
| 0.2297
| 1,358.8102
| 0.118014
| -569.414135
| -569.404616
| -569.403672
| -569.449898
| 32.896
|
InChI=1S/C4H6F3NO/c1-3(8-2-9)4(5,6)7/h2-3H,1H3,(H,8,9)/t3-/m1/s1
|
CC(NC=O)C(F)(F)F
| 2.4846
| 1.16475
| 1.01955
| 3.2853
| 55.69
| -0.2656
| 0.0166
| 0.2822
| 1,173.6947
| 0.107909
| -585.487044
| -585.477842
| -585.476898
| -585.52221
| 32.064
|
InChI=1S/C4H6F3NO/c1-3(9-2-8)4(5,6)7/h2-3,8H,1H3/t3-/m1/s1
|
CC(OC=N)C(F)(F)F
| 2.57814
| 1.16328
| 0.96581
| 3.1873
| 57.13
| -0.276
| 0.0136
| 0.2896
| 1,205.0898
| 0.107166
| -585.454046
| -585.444848
| -585.443903
| -585.489
| 32.021
|
InChI=1S/C4H5F3O2/c1-3(9-2-8)4(5,6)7/h2-3H,1H3/t3-/m1/s1
|
CC(OC=O)C(F)(F)F
| 2.60612
| 1.14569
| 0.95669
| 3.6403
| 52.54
| -0.2916
| -0.0068
| 0.2849
| 1,188.8427
| 0.094928
| -605.356718
| -605.347693
| -605.346749
| -605.391506
| 31.017
|
InChI=1S/C4H5F3O2/c5-4(6,7)1-2(8)3(1)9/h1-3,8-9H/t1-,2+,3-
|
OC1C(O)C1C(F)(F)F
| 2.52875
| 1.38962
| 1.22395
| 2.3552
| 50.53
| -0.2567
| 0.0525
| 0.3093
| 1,012.1152
| 0.096123
| -605.300407
| -605.292019
| -605.291075
| -605.334141
| 30.872
|
InChI=1S/C6H9F3/c1-3-4(2)5(3)6(7,8)9/h3-5H,1-2H3/t3-,4+,5-
|
CC1C(C)C1C(F)(F)F
| 2.27581
| 1.35662
| 1.14854
| 2.2477
| 64.93
| -0.2857
| 0.0711
| 0.3568
| 1,138.092
| 0.142916
| -533.456031
| -533.446583
| -533.445639
| -533.491607
| 34.067
|
InChI=1S/C5H8F3N/c1-3-4(9(3)2)5(6,7)8/h3-4H,1-2H3/t3-,4+,9?/m0/s1
|
CC1C(N1C)C(F)(F)F
| 2.61009
| 1.13051
| 0.96322
| 3.0958
| 62.22
| -0.243
| 0.0792
| 0.3222
| 1,253.7449
| 0.130781
| -549.491442
| -549.482149
| -549.481205
| -549.526041
| 33.318
|
InChI=1S/C5H7F3O/c1-2-3(4(2)9)5(6,7)8/h2-4,9H,1H3/t2-,3+,4-/m1/s1
|
CC1C(O)C1C(F)(F)F
| 2.40732
| 1.3816
| 1.19492
| 1.8757
| 57.8
| -0.2752
| 0.0659
| 0.3412
| 1,069.8408
| 0.119595
| -569.378243
| -569.369373
| -569.368429
| -569.412444
| 32.494
|
InChI=1S/C5H7F3O/c6-5(7,8)3-1-4(9)2-3/h3-4,9H,1-2H2/t3-,4-
|
OC1CC(C1)C(F)(F)F
| 3.50499
| 0.99939
| 0.94994
| 1.7828
| 57.53
| -0.2682
| 0.064
| 0.3322
| 1,219.8211
| 0.120357
| -569.386753
| -569.378287
| -569.377342
| -569.420506
| 31.246
|
InChI=1S/C6H9F3/c1-4-2-5(3-4)6(7,8)9/h4-5H,2-3H2,1H3/t4-,5-
|
CC1CC(C1)C(F)(F)F
| 3.45159
| 0.9953
| 0.94545
| 2.1801
| 64.69
| -0.308
| 0.0832
| 0.3912
| 1,284.3946
| 0.143912
| -533.462403
| -533.453667
| -533.452723
| -533.496439
| 32.417
|
InChI=1S/C5H8F3N/c1-3-2-4(9-3)5(6,7)8/h3-4,9H,2H2,1H3/t3-,4+/m0/s1
|
CC1CC(N1)C(F)(F)F
| 3.5166
| 0.97867
| 0.93079
| 3.1008
| 61.19
| -0.2387
| 0.0669
| 0.3056
| 1,282.7193
| 0.132619
| -549.502544
| -549.493897
| -549.492953
| -549.536645
| 31.722
|
InChI=1S/C5H7F3O/c1-3-2-4(9-3)5(6,7)8/h3-4H,2H2,1H3/t3-,4+/m0/s1
|
CC1CC(O1)C(F)(F)F
| 3.60417
| 1.02716
| 0.96984
| 2.7734
| 57.78
| -0.2666
| 0.0705
| 0.3371
| 1,226.7902
| 0.119934
| -569.385403
| -569.376864
| -569.37592
| -569.419477
| 30.807
|
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