Sign In Join Free

Products Information

2-(Trifluoromethyl)phenothiazine
2-(Trifluoromethyl)phenothiazine ID: API-37426
CAS:92-30-8
Supplier:APIchem

Get a quote


SMILES:S1c2c(Nc3c1cccc3)cc(cc2)C(F)(F)F	ChemMol.com
FORMULA: C13H8F3NS
MASS: 267.2695
EXACT MASS: 267.0329549
INTERATOMIC DISTANCES

              S   1      F   2      F   3      F   4      N   5      C   6
              ------------------------------------------------------------------
   S   1    0.0000 
   F   2    5.0692     0.0000 
   F   3    4.1970     1.4142     0.0000 
   F   4    4.1837     1.4142     1.9999     0.0000 
   N   5    2.0000     4.4257     4.1200     3.1544     0.0000 
   C   6    1.7321     3.6747     3.1856     2.5682     1.0001     0.0000 
   C   7    1.0001     4.0692     3.2355     3.2206     1.7321     1.0000 
   C   8    1.7320     5.3596     4.9113     4.1329     1.0000     1.7321 
   C   9    1.0000     5.6374     4.9438     4.5670     1.7320     2.0000 
   C  10    2.6903     2.6799     2.4359     1.5275     1.7603     1.0416 
   C  11    3.0694     1.9999     1.4142     1.4142     2.7088     1.8001 
   C  12    1.7603     3.6747     2.5683     3.1855     2.6902     1.7760 
   C  13    2.7088     2.6799     1.5275     2.4359     3.0694     2.0693 
   C  14    2.6902     6.1738     5.8590     4.8622     1.7602     2.6799 
   C  15    1.7602     6.6661     5.9153     5.6085     2.6901     3.0415 
   C  16    4.0694     0.9999     1.0000     1.0000     3.5303     2.7152 
   C  17    3.0693     7.1316     6.7092     5.8547     2.7087     3.5322 
   C  18    2.7087     7.3513     6.7340     6.1815     3.0693     3.6767 
   H  19    2.6200     4.3952     4.2896     3.0387     0.6200     1.4158 
   H  20    3.1811     2.6445     2.7267     1.2952     1.8710     1.4558 
   H  21    1.8710     4.1355     2.9146     3.7649     3.1811     2.3299 
   H  22    3.2062     2.6445     1.2953     2.7267     3.6893     2.6893 
   H  23    3.1811     6.1483     5.9762     4.7853     1.8710     2.8621 
   H  24    1.8710     6.9218     6.0642     5.9495     3.1811     3.3913 
   H  25    3.6892     7.6276     7.2664     6.3173     3.2061     4.0814 
   H  26    3.2061     7.9542     7.3030     6.7970     3.6892     4.2806 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    2.0000     0.0000 
   C   9    1.7321     1.0000     0.0000 
   C  10    1.7761     2.6799     3.0416     0.0000 
   C  11    2.0693     3.5322     3.6767     1.0417     0.0000 
   C  12    1.0416     3.0415     2.6799     2.0693     1.8001     0.0000 
   C  13    1.8001     3.6767     3.5322     1.8002     1.0416     1.0416 
   C  14    3.0416     1.0416     1.7761     3.5199     4.4557     4.0831 
   C  15    2.6799     1.7760     1.0416     4.0831     4.6913     3.5199 
   C  16    3.0693     4.4273     4.6529     1.7702     1.0000     2.7152 
   C  17    3.6767     1.8001     2.0693     4.4557     5.3321     4.6913 
   C  18    3.5322     2.0693     1.8001     4.6914     5.4329     4.4557 
   H  19    2.2901     1.4158     2.2901     1.8548     2.8838     3.1850 
   H  20    2.3299     2.8620     3.3912     0.6199     1.4559     2.6892 
   H  21    1.4558     3.3912     2.8620     2.6893     2.3593     0.6200 
   H  22    2.3593     4.2806     4.0814     2.3594     1.4558     1.4558 
   H  23    3.3913     1.4559     2.3300     3.5671     4.5620     4.4240 
   H  24    2.8621     2.3300     1.4559     4.4240     4.9253     3.5671 
   H  25    4.2806     2.3593     2.6893     4.9658     5.8761     5.3015 
   H  26    4.0814     2.6893     2.3593     5.3015     6.0219     4.9658 

              C  13      C  14      C  15      C  16      C  17      C  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    4.6914     0.0000 
   C  15    4.4557     2.0693     0.0000 
   C  16    1.7702     5.2901     5.6766     0.0000 
   C  17    5.4329     1.0417     1.8001     6.2166     0.0000 
   C  18    5.3321     1.8002     1.0416     6.3859     1.0416     0.0000 
   H  19    3.4192     1.8547     3.1850     3.5801     2.8837     3.4191 
   H  20    2.3593     3.5670     4.4239     1.8859     4.5619     4.9253 
   H  21    1.4559     4.4240     3.5670     3.2148     4.9253     4.5619 
   H  22    0.6200     5.3015     4.9658     1.8859     6.0219     5.8761 
   H  23    4.9253     0.6199     2.6892     5.3205     1.4558     2.3593 
   H  24    4.5620     2.6893     0.6200     5.9233     2.3593     1.4558 
   H  25    6.0219     1.4559     2.3593     6.7346     0.6200     1.4558 
   H  26    5.8761     2.3594     1.4558     6.9834     1.4558     0.6200 

              H  19      H  20      H  21      H  22      H  23      H  24
              ------------------------------------------------------------------
   H  19    0.0000 
   H  20    1.7531     0.0000 
   H  21    3.7142     3.3092     0.0000 
   H  22    4.0334     2.8788     1.6658     0.0000 
   H  23    1.7531     3.5056     4.8208     5.5440     0.0000 
   H  24    3.7142     4.8208     3.5056     5.0223     3.3092     0.0000 
   H  25    3.2970     5.0222     5.5439     6.6166     1.6657     2.8787 
   H  26    4.0333     5.5439     5.0222     6.4035     2.8787     1.6657 

              H  25      H  26
              ----------------------
   H  25    0.0000 
   H  26    1.6658     0.0000 



ATOMIC CHARGES
   S   1   -0.0857402276
   F   2   -0.1659018233
   F   3   -0.1659018233
   F   4   -0.1659018233
   N   5   -0.3127462030
   C   6    0.0457901460
   C   7    0.0339246493
   C   8    0.0452562583
   C   9    0.0339008363
   C  10   -0.0278226427
   C  11    0.0566247637
   C  12   -0.0456639732
   C  13   -0.0489533235
   C  14   -0.0394543032
   C  15   -0.0461935918
   C  16    0.4174791181
   C  17   -0.0599406935
   C  18   -0.0605943740
   H  19    0.1522122553
   H  20    0.0641877876
   H  21    0.0629323090
   H  22    0.0623386639
   H  23    0.0636386252
   H  24    0.0629205761
   H  25    0.0618161026
   H  26    0.0617927109


BOND ANGLES
   7    1    9  Car   S3  Car    120.001
   6    5    8  Car  Npl  Car    120.001
   6    5   19  Car  Npl   HC    119.998
   8    5   19  Car  Npl   HC    120.001
   5    6    7  Npl  Car  Car    119.998
   5    6   10  Npl  Car  Car    119.116
   7    6   10  Car  Car  Car    120.886
   1    7    6   S3  Car  Car    119.998
   1    7   12   S3  Car  Car    119.120
   6    7   12  Car  Car  Car    120.882
   5    8    9  Npl  Car  Car    120.001
   5    8   14  Npl  Car  Car    119.113
   9    8   14  Car  Car  Car    120.886
   1    9    8   S3  Car  Car    120.001
   1    9   15   S3  Car  Car    119.118
   8    9   15  Car  Car  Car    120.882
   6   10   11  Car  Car  Car    119.554
   6   10   20  Car  Car   HC    120.221
  11   10   20  Car  Car   HC    120.225
  10   11   13  Car  Car  Car    119.560
  10   11   16  Car  Car   C3    120.216
  13   11   16  Car  Car   C3    120.224
   7   12   13  Car  Car  Car    119.563
   7   12   21  Car  Car   HC    120.216
  13   12   21  Car  Car   HC    120.221
  11   13   12  Car  Car  Car    119.555
  11   13   22  Car  Car   HC    120.225
  12   13   22  Car  Car   HC    120.220
   8   14   17  Car  Car  Car    119.554
   8   14   23  Car  Car   HC    120.230
  17   14   23  Car  Car   HC    120.216
   9   15   18  Car  Car  Car    119.563
   9   15   24  Car  Car   HC    120.226
  18   15   24  Car  Car   HC    120.211
   2   16    3    F   C3    F     90.003
   2   16    4    F   C3    F     90.005
   2   16   11    F   C3  Car    179.974
   3   16    4    F   C3    F    179.974
   3   16   11    F   C3  Car     89.995
   4   16   11    F   C3  Car     89.997
  14   17   18  Car  Car  Car    119.560
  14   17   25  Car  Car   HC    120.215
  18   17   25  Car  Car   HC    120.225
  15   18   17  Car  Car  Car    119.555
  15   18   26  Car  Car   HC    120.220
  17   18   26  Car  Car   HC    120.225


TORSION ANGLES
   9    1    7    6      0.026
   9    1    7   12    179.974
   7    1    9    8      0.026
   7    1    9   15    179.974
   8    5    6    7      0.026
   8    5    6   10    179.974
  19    5    6    7    179.974
  19    5    6   10      0.026
   6    5    8    9      0.026
   6    5    8   14    179.974
  19    5    8    9    179.974
  19    5    8   14      0.026
   5    6    7    1      0.026
   5    6    7   12    179.974
  10    6    7    1    179.974
  10    6    7   12      0.026
   5    6   10   11    179.974
   5    6   10   20      0.026
   7    6   10   11      0.026
   7    6   10   20    179.974
   1    7   12   13    179.974
   1    7   12   21      0.026
   6    7   12   13      0.026
   6    7   12   21    179.974
   5    8    9    1      0.026
   5    8    9   15    179.974
  14    8    9    1    179.974
  14    8    9   15      0.026
   5    8   14   17    179.974
   5    8   14   23      0.026
   9    8   14   17      0.026
   9    8   14   23    179.974
   1    9   15   18    179.974
   1    9   15   24      0.026
   8    9   15   18      0.026
   8    9   15   24    179.974
   6   10   11   13      0.026
   6   10   11   16    179.974
  20   10   11   13    179.974
  20   10   11   16      0.026
  10   11   13   12      0.026
  10   11   13   22    179.974
  16   11   13   12    179.974
  16   11   13   22      0.026
  10   11   16    2    179.974
  10   11   16    3    179.974
  10   11   16    4      0.026
  13   11   16    2      0.026
  13   11   16    3      0.026
  13   11   16    4    179.974
   7   12   13   11      0.026
   7   12   13   22    179.974
  21   12   13   11    179.974
  21   12   13   22      0.026
   8   14   17   18      0.026
   8   14   17   25    179.974
  23   14   17   18    179.974
  23   14   17   25      0.026
   9   15   18   17      0.026
   9   15   18   26    179.974
  24   15   18   17    179.974
  24   15   18   26      0.026
  14   17   18   15      0.026
  14   17   18   26    179.974
  25   17   18   15    179.974
  25   17   18   26      0.026