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7-(trifluoromethyl)indolin-2-one
7-(trifluoromethyl)indolin-2-one ID: AN-40224
CAS:56341-40-3
Supplier:AN PharmaTech Co Ltd

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SMILES:FC(F)(F)c1c2NC(=O)Cc2ccc1	7213325
FORMULA: C9H6F3NO
MASS: 201.1452
EXACT MASS: 201.0401485
INTERATOMIC DISTANCES

              F   1      F   2      F   3      O   4      N   5      C   6
              ------------------------------------------------------------------
   F   1    0.0000 
   F   2    1.4142     0.0000 
   F   3    1.4142     2.0000     0.0000 
   O   4    4.5312     4.8294     3.1209     0.0000 
   N   5    2.8466     3.0557     1.4451     1.7763     0.0000 
   C   6    3.6055     3.1196     2.5036     2.5787     1.6117     0.0000 
   C   7    2.6457     2.3942     1.5060     2.5787     0.9941     1.0000 
   C   8    4.2142     3.9718     2.9199     1.7763     1.6094     0.9941 
   C   9    2.0000     1.4142     1.4142     3.5400     1.8227     1.7320 
   C  10    3.8393     3.9410     2.4389     1.0000     0.9940     1.6094 
   C  11    4.0000     3.1623     3.1623     3.5400     2.5575     1.0000 
   C  12    2.6457     1.5060     2.3942     4.2910     2.6955     2.0000 
   C  13    3.6055     2.5036     3.1196     4.2910     2.9791     1.7320 
   C  14    1.0000     1.0000     1.0000     3.9410     2.1709     2.6457 
   H  15    4.6420     4.2341     3.4180     2.2906     2.1907     1.1149 
   H  16    4.7377     4.5735     3.3939     1.5282     1.9925     1.6056 
   H  17    2.5688     3.0654     1.1734     1.9693     0.6201     2.2101 
   H  18    4.6200     3.7556     3.7556     3.7624     3.0271     1.4158 
   H  19    2.6009     1.2564     2.6815     4.8667     3.2152     2.6200 
   H  20    4.0601     2.8388     3.6974     4.8667     3.5979     2.2901 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    1.6117     0.0000 
   C   9    1.0000     2.5575     0.0000 
   C  10    1.6094     0.9940     2.5961     0.0000 
   C  11    1.7320     1.8227     2.0000     2.5961     0.0000 
   C  12    1.7320     2.9791     1.0000     3.2999     1.7320     0.0000 
   C  13    2.0000     2.6955     1.7320     3.2999     1.0000     1.0000 
   C  14    1.7320     3.3392     1.0000     3.1209     3.0000     1.7320 
   H  15    1.9965     0.6200     2.8393     1.6056     1.6048     3.0650 
   H  16    2.1923     0.6201     3.1606     1.1150     2.3524     3.5979 
   H  17    1.4479     2.2072     2.0433     1.4479     3.1227     3.0069 
   H  18    2.2901     1.9872     2.6200     2.8921     0.6200     2.2901 
   H  19    2.2901     3.5979     1.4158     3.8842     2.2901     0.6201 
   H  20    2.6200     3.2152     2.2901     3.8842     1.4158     1.4158 

              C  13      C  14      H  15      H  16      H  17      H  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    2.6457     0.0000 
   H  15    2.5790     3.7155     0.0000 
   H  16    3.2737     3.9010     0.8294     0.0000 
   H  17    3.4394     2.0945     2.8011     2.5317     0.0000 
   H  18    1.4158     3.6200     1.5808     2.4035     3.6200     0.0000 
   H  19    1.4158     1.8397     3.6805     4.2171     3.4576     2.8059 
   H  20    0.6201     3.1408     3.0169     3.7649     4.0586     1.6200 

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



ATOMIC CHARGES
   F   1   -0.1658320014
   F   2   -0.1658320014
   F   3   -0.1658320014
   O   4   -0.2751140867
   N   5   -0.2844913854
   C   6   -0.0168751414
   C   7    0.0487363964
   C   8    0.0511754363
   C   9    0.0762116905
   C  10    0.2215992894
   C  11   -0.0563305795
   C  12   -0.0482984443
   C  13   -0.0608447231
   C  14    0.4191302491
   H  15    0.0407626719
   H  16    0.0407626719
   H  17    0.1548310173
   H  18    0.0620980610
   H  19    0.0623631951
   H  20    0.0617796859


BOND ANGLES
   7    5   10  Car  Nam   C2    108.101
   7    5   17  Car  Nam   HC    125.955
  10    5   17   C2  Nam   HC    125.944
   7    6    8  Car  Car   C3    107.850
   7    6   11  Car  Car  Car    120.001
   8    6   11   C3  Car  Car    132.149
   5    7    6  Nam  Car  Car    107.850
   5    7    9  Nam  Car  Car    132.149
   6    7    9  Car  Car  Car    120.001
   6    8   10  Car   C3   C2    108.101
   6    8   15  Car   C3   HC     83.968
   6    8   16  Car   C3   HC    167.927
  10    8   15   C2   C3   HC    167.931
  10    8   16   C2   C3   HC     83.971
  15    8   16   HC   C3   HC     83.959
   7    9   12  Car  Car  Car    119.999
   7    9   14  Car  Car   C3    120.001
  12    9   14  Car  Car   C3    120.001
   4   10    5   O2   C2  Nam    125.951
   4   10    8   O2   C2   C3    125.951
   5   10    8  Nam   C2   C3    108.098
   6   11   13  Car  Car  Car    119.999
   6   11   18  Car  Car   HC    120.001
  13   11   18  Car  Car   HC    120.001
   9   12   13  Car  Car  Car    120.001
   9   12   19  Car  Car   HC    120.002
  13   12   19  Car  Car   HC    119.997
  11   13   12  Car  Car  Car    120.001
  11   13   20  Car  Car   HC    120.002
  12   13   20  Car  Car   HC    119.997
   1   14    2    F   C3    F     90.000
   1   14    3    F   C3    F     90.000
   1   14    9    F   C3  Car    179.974
   2   14    3    F   C3    F    179.974
   2   14    9    F   C3  Car     90.000
   3   14    9    F   C3  Car     90.000


TORSION ANGLES
  10    5    7    6      0.026
  10    5    7    9    179.974
  17    5    7    6    179.974
  17    5    7    9      0.026
   7    5   10    4    179.974
   7    5   10    8      0.026
  17    5   10    4      0.026
  17    5   10    8    179.974
   8    6    7    5      0.026
   8    6    7    9    179.974
  11    6    7    5    179.974
  11    6    7    9      0.026
   7    6    8   10      0.026
   7    6    8   15    179.974
   7    6    8   16    179.974
  11    6    8   10    179.974
  11    6    8   15      0.026
  11    6    8   16      0.026
   7    6   11   13      0.026
   7    6   11   18    179.974
   8    6   11   13    179.974
   8    6   11   18      0.026
   5    7    9   12    179.974
   5    7    9   14      0.026
   6    7    9   12      0.026
   6    7    9   14    179.974
   6    8   10    4    179.974
   6    8   10    5      0.026
  15    8   10    4      0.026
  15    8   10    5    179.974
  16    8   10    4      0.026
  16    8   10    5    179.974
   7    9   12   13      0.026
   7    9   12   19    179.974
  14    9   12   13    179.974
  14    9   12   19      0.026
   7    9   14    1    180.000
   7    9   14    2    179.974
   7    9   14    3      0.026
  12    9   14    1    180.000
  12    9   14    2      0.026
  12    9   14    3    179.974
   6   11   13   12      0.026
   6   11   13   20    179.974
  18   11   13   12    179.974
  18   11   13   20      0.026
   9   12   13   11      0.026
   9   12   13   20    179.974
  19   12   13   11    179.974
  19   12   13   20      0.026