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6-(trifluoromethoxy)indoline-2,3-dione
6-(trifluoromethoxy)indoline-2,3-dione ID: AN-31191
CAS:162252-92-8
Supplier:AN PharmaTech Co Ltd

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SMILES:FC(F)(F)Oc1cc2NC(=O)C(=O)c2cc1	10105281
FORMULA: C9H4F3NO3
MASS: 231.1282
EXACT MASS: 231.0143277
INTERATOMIC DISTANCES

              F   1      F   2      F   3      O   4      O   5      O   6
              ------------------------------------------------------------------
   F   1    0.0000 
   F   2    1.4142     0.0000 
   F   3    1.4142     2.0000     0.0000 
   O   4    2.0000     1.4142     1.4142     0.0000 
   O   5    5.8562     6.0829     4.4438     4.7384     0.0000 
   O   6    6.8600     6.6361     5.5062     5.2246     2.1683     0.0000 
   N   7    5.3374     4.9424     4.0819     3.5498     2.5788     1.7763 
   C   8    4.3589     4.0576     3.0880     2.6458     2.5819     2.5788 
   C   9    4.3589     4.3813     2.9671     3.0000     1.7764     2.5788 
   C  10    3.6055     3.1196     2.5036     1.7321     3.4783     3.5401 
   C  11    3.6055     3.8982     2.1918     2.6458     2.2533     3.5401 
   C  12    2.6458     2.3942     1.5060     1.0001     3.7443     4.2911 
   C  13    5.3374     5.3688     3.9349     3.9774     1.0001     1.7763 
   C  14    2.6458     2.9093     1.2394     1.7321     3.2418     4.2911 
   C  15    5.8600     5.6613     4.5089     4.2474     1.7764     1.0000 
   C  16    1.0000     1.0000     1.0000     1.0000     5.2320     6.0148 
   H  17    3.8242     3.1085     2.8890     1.8397     3.9874     3.7625 
   H  18    5.6439     5.1031     4.4646     3.7577     3.1516     1.9694 
   H  19    3.8242     4.3028     2.4443     3.1408     2.1272     3.7625 
   H  20    2.2146     2.7583     0.8248     1.8397     3.6504     4.8668 

              N   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   N   7    0.0000 
   C   8    0.9941     0.0000 
   C   9    1.6117     1.0000     0.0000 
   C  10    1.8228     1.0000     1.7320     0.0000 
   C  11    2.5576     1.7320     1.0000     2.0000     0.0000 
   C  12    2.6956     1.7320     2.0000     1.0000     1.7320     0.0000 
   C  13    1.6094     1.6117     0.9941     2.5576     1.8228     2.9792 
   C  14    2.9792     2.0000     1.7320     1.7320     1.0000     1.0000 
   C  15    0.9940     1.6095     1.6095     2.5962     2.5962     3.3000 
   C  16    4.4209     3.4641     3.6055     2.6458     3.0000     1.7321 
   H  17    1.9872     1.4158     2.2901     0.6200     2.6200     1.4158 
   H  18    0.6201     1.4479     2.2101     2.0433     3.1227     3.0069 
   H  19    3.0271     2.2901     1.4158     2.6200     0.6200     2.2901 
   H  20    3.5980     2.6200     2.2901     2.2901     1.4158     1.4158 

              C  13      C  14      C  15      C  16      H  17      H  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    2.6956     0.0000 
   C  15    0.9940     3.3000     0.0000 
   C  16    4.5993     2.0000     5.0190     0.0000 
   H  17    3.0271     2.2901     2.8922     2.8292     0.0000 
   H  18    2.2072     3.4394     1.4479     4.6890     2.0176     0.0000 
   H  19    1.9872     1.4158     2.8922     3.3533     3.2400     3.6200 
   H  20    3.2153     0.6201     3.8843     1.7732     2.8059     4.0586 

              H  19      H  20
              ----------------------
   H  19    0.0000 
   H  20    1.6200     0.0000 



ATOMIC CHARGES
   F   1   -0.1328109481
   F   2   -0.1328109481
   F   3   -0.1328109481
   O   4   -0.4056798669
   O   5   -0.2816768130
   O   6   -0.2662980365
   N   7   -0.2780808572
   C   8    0.0482416570
   C   9    0.0483311281
   C  10    0.0023126660
   C  11   -0.0455180673
   C  12    0.1317963758
   C  13    0.2493049379
   C  14   -0.0188311141
   C  15    0.2886826979
   C  16    0.5752477704
   H  17    0.0672908870
   H  18    0.1552505740
   H  19    0.0626338042
   H  20    0.0654251008


BOND ANGLES
  12    4   16  Car   O3   C3    120.001
   8    7   15  Car  Nam   C2    108.103
   8    7   18  Car  Nam   HC    125.944
  15    7   18   C2  Nam   HC    125.953
   7    8    9  Nam  Car  Car    107.848
   7    8   10  Nam  Car  Car    132.151
   9    8   10  Car  Car  Car    120.001
   8    9   11  Car  Car  Car    120.001
   8    9   13  Car  Car   C2    107.848
  11    9   13  Car  Car   C2    132.151
   8   10   12  Car  Car  Car    119.999
   8   10   17  Car  Car   HC    120.001
  12   10   17  Car  Car   HC    120.001
   9   11   14  Car  Car  Car    119.999
   9   11   19  Car  Car   HC    120.001
  14   11   19  Car  Car   HC    120.001
   4   12   10   O3  Car  Car    120.001
   4   12   14   O3  Car  Car    119.998
  10   12   14  Car  Car  Car    120.001
   5   13    9   O2   C2  Car    125.942
   5   13   15   O2   C2   C2    125.955
   9   13   15  Car   C2   C2    108.103
  11   14   12  Car  Car  Car    120.001
  11   14   20  Car  Car   HC    120.002
  12   14   20  Car  Car   HC    119.997
   6   15    7   O2   C2  Nam    125.951
   6   15   13   O2   C2   C2    125.951
   7   15   13  Nam   C2   C2    108.098
   1   16    2    F   C3    F     90.000
   1   16    3    F   C3    F     90.000
   1   16    4    F   C3   O3    179.974
   2   16    3    F   C3    F    179.974
   2   16    4    F   C3   O3     90.000
   3   16    4    F   C3   O3     90.000


TORSION ANGLES
  16    4   12   10    179.974
  16    4   12   14      0.026
  12    4   16    1    179.974
  12    4   16    2    179.974
  12    4   16    3      0.026
  15    7    8    9      0.026
  15    7    8   10    179.974
  18    7    8    9    179.974
  18    7    8   10      0.026
   8    7   15    6    179.974
   8    7   15   13      0.026
  18    7   15    6      0.026
  18    7   15   13    179.974
   7    8    9   11    179.974
   7    8    9   13      0.026
  10    8    9   11      0.026
  10    8    9   13    179.974
   7    8   10   12    179.974
   7    8   10   17      0.026
   9    8   10   12      0.026
   9    8   10   17    179.974
   8    9   11   14      0.026
   8    9   11   19    179.974
  13    9   11   14    179.974
  13    9   11   19      0.026
   8    9   13    5    179.974
   8    9   13   15      0.026
  11    9   13    5      0.026
  11    9   13   15    179.974
   8   10   12    4    179.974
   8   10   12   14      0.026
  17   10   12    4      0.026
  17   10   12   14    179.974
   9   11   14   12      0.026
   9   11   14   20    179.974
  19   11   14   12    179.974
  19   11   14   20      0.026
   4   12   14   11    179.974
   4   12   14   20      0.026
  10   12   14   11      0.026
  10   12   14   20    179.974
   5   13   15    6      0.026
   5   13   15    7    179.974
   9   13   15    6    179.974
   9   13   15    7      0.026