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6-Amino-4-trifluoromethyl-6,7,8,9-tetrahydro-5H-benzocyclohepten-5-ol 1HCl salt
6-Amino-4-trifluoromethyl-6,7,8,9-tetrahydro-5H-benzocyclohepten-5-ol 1HCl salt ID: B204047
Supplier:BEYOND PHARMATECH CORPORATION LIMITED

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SMILES:c1ccc2c(c1C(F)(F)F)C(C(CCC2)N)O	
FORMULA: C12H14F3NO
MASS: 245.2409
EXACT MASS: 245.1027487
INTERATOMIC DISTANCES

              C   1      C   2      C   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   C   1    0.0000 
   C   2    0.5315     0.0000 
   C   3    0.9205     0.5315     0.0000 
   C   4    1.0630     0.9206     0.5315     0.0000 
   C   5    0.9206     1.0630     0.9205     0.5315     0.0000 
   C   6    0.5315     0.9206     1.0630     0.9206     0.5315     0.0000 
   C   7    1.5905     1.3766     0.8783     0.5315     0.9577     1.4286 
   C   8    1.9982     1.8665     1.3950     0.9577     1.1942     1.7217 
   C   9    2.1018     2.1018     1.7093     1.1943     1.1942     1.7093 
   C  10    1.8665     1.9982     1.7216     1.1942     0.9577     1.3950 
   C  11    1.3766     1.5905     1.4286     0.9577     0.5315     0.8783 
   N  12    2.2742     2.4745     2.2383     1.7165     1.4126     1.7631 
   O  13    1.6987     2.0164     1.9295     1.4833     1.0098     1.1671 
   C  14    0.9205     1.4062     1.5946     1.4065     0.9210     0.5316 
   F  15    0.8006     1.3308     1.6809     1.6583     1.2728     0.7519 
   F  16    1.4060     1.9162     2.1259     1.9164     1.4063     1.0629 
   F  17    1.2721     1.6578     1.6806     1.3308     0.8005     0.7512 

              C   7      C   8      C   9      C  10      C  11      N  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    0.5315     0.0000 
   C   9    0.9578     0.5315     0.0000 
   C  10    1.1943     0.9577     0.5314     0.0000 
   C  11    1.1943     1.1943     0.9577     0.5315     0.0000 
   N  12    1.7165     1.4127     0.9001     0.5315     0.9000     0.0000 
   O  13    1.7132     1.6343     1.2676     0.7375     0.5315     0.7440 
   C  14    1.8774     2.0790     1.9419     1.5120     0.9925     1.7340 
   F  15    2.1766     2.4670     2.4041     2.0124     1.4826     2.2633 
   F  16    2.3603     2.4986     2.2766     1.7858     1.3276     1.8624 
   F  17    1.6958     1.7672     1.5253     1.0424     0.5798     1.2064 

              O  13      C  14      F  15      F  16      F  17
              -------------------------------------------------------
   O  13    0.0000 
   C  14    1.0150     0.0000 
   F  15    1.5458     0.5312     0.0000 
   F  16    1.1235     0.5313     0.7513     0.0000 
   F  17    0.4849     0.5313     1.0625     0.7514     0.0000 



ATOMIC CHARGES
   C   1    0.0035917660
   C   2   -0.0003972197
   C   3   -0.0045132406
   C   4   -0.0237849491
   C   5    0.0090800558
   C   6    0.0695696859
   C   7    0.0261547399
   C   8    0.0062478386
   C   9    0.0223262288
   C  10    0.1263012897
   C  11    0.1912917569
   N  12   -0.1298644681
   O  13   -0.2167509539
   C  14    0.4183527279
   F  15   -0.1658684194
   F  16   -0.1658684194
   F  17   -0.1658684194


BOND ANGLES
   2    1    6  Car  Car  Car    120.004
   1    2    3  Car  Car  Car    119.995
   2    3    4  Car  Car  Car    120.010
   3    4    7  Car  Car   C3    111.429
   5    4    7  Car  Car   C3    128.576
   3    4    5  Car  Car  Car    119.995
   4    5   11  Car  Car   C3    128.576
   6    5   11  Car  Car   C3    111.420
   4    5    6  Car  Car  Car    120.004
   1    6   14  Car  Car   C3    119.950
   1    6    5  Car  Car  Car    119.991
   5    6   14  Car  Car   C3    120.058
   4    7    8  Car   C3   C3    128.565
   7    8    9   C3   C3   C3    128.571
   8    9   10   C3   C3   C3    128.572
   9   10   11   C3   C3   C3    128.576
   9   10   12   C3   C3   N3    115.723
  11   10   12   C3   C3   N3    115.701
   5   11   10  Car   C3   C3    128.565
  10   11   13   C3   C3   O3     87.856
   5   11   13  Car   C3   O3    143.579
   6   14   15  Car   C3    F     90.054
   6   14   16  Car   C3    F    179.974
   6   14   17  Car   C3    F     89.946
  15   14   16    F   C3    F     90.000
  15   14   17    F   C3    F    179.974
  16   14   17    F   C3    F     90.000


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


CHIRAL ATOMS
   4    5    6   14    179.974
   4    5    6   14    179.974