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6-Amino-3-trifluoromethyl-6,7,8,9-tetrahydro-5H-benzocyclohepten-5-ol 1HCl salt
6-Amino-3-trifluoromethyl-6,7,8,9-tetrahydro-5H-benzocyclohepten-5-ol 1HCl salt ID: B204057
Supplier:BEYOND PHARMATECH CORPORATION LIMITED

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SMILES:c1(ccc2c(c1)C(C(CCC2)N)O)C(F)(F)F	
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     0.5314     0.0000 
   C   4    1.0629     0.9205     0.5315     0.0000 
   C   5    0.9205     1.0629     0.9205     0.5315     0.0000 
   C   6    0.5314     0.9206     1.0630     0.9206     0.5315     0.0000 
   C   7    1.5905     1.3766     0.8784     0.5316     0.9578     1.4287 
   C   8    1.9981     1.8664     1.3950     0.9577     1.1942     1.7217 
   C   9    2.1018     2.1018     1.7094     1.1944     1.1943     1.7094 
   C  10    1.8664     1.9981     1.7216     1.1942     0.9577     1.3950 
   C  11    1.3766     1.5905     1.4286     0.9578     0.5316     0.8784 
   N  12    2.2742     2.4745     2.2383     1.7165     1.4127     1.7632 
   O  13    1.4848     1.8412     1.8125     1.4125     0.8999     0.9563 
   C  14    0.5323     0.9213     1.4069     1.5953     1.4069     0.9212 
   F  15    0.7521     1.2729     1.6586     1.6815     1.3314     0.8012 
   F  16    0.0011     0.5321     0.9215     1.0640     0.9214     0.5319 
   F  17    0.7520     0.8012     1.3313     1.6813     1.6585     1.2727 

              C   7      C   8      C   9      C  10      C  11      N  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    0.5314     0.0000 
   C   9    0.9578     0.5316     0.0000 
   C  10    1.1942     0.9577     0.5315     0.0000 
   C  11    1.1943     1.1942     0.9577     0.5314     0.0000 
   N  12    1.7165     1.4127     0.9001     0.5316     0.9000     0.0000 
   O  13    1.7163     1.7162     1.4124     0.8998     0.5312     0.9925 
   C  14    2.1224     2.5262     2.6009     2.3158     1.7983     2.6713 
   F  15    2.2070     2.5228     2.4867     2.1129     1.5816     2.3830 
   F  16    1.5916     1.9992     2.1027     1.8672     1.3773     2.2749 
   F  17    2.1685     2.6389     2.8124     2.6127     2.1285     3.0261 

              O  13      C  14      F  15      F  16      F  17
              -------------------------------------------------------
   O  13    0.0000 
   C  14    1.7773     0.0000 
   F  15    1.4186     0.5313     0.0000 
   F  16    1.4852     0.5313     0.7513     0.0000 
   F  17    2.2067     0.5313     1.0625     0.7513     0.0000 



ATOMIC CHARGES
   C   1    0.0711659744
   C   2    0.0035104014
   C   3   -0.0045570250
   C   4   -0.0237541284
   C   5    0.0051309720
   C   6    0.0017459851
   C   7    0.0261610762
   C   8    0.0062479527
   C   9    0.0223263554
   C  10    0.1263080275
   C  11    0.1913275592
   N  12   -0.1298643415
   O  13   -0.2167439995
   C  14    0.4185689775
   F  15   -0.1658579290
   F  16   -0.1658579290
   F  17   -0.1658579290


BOND ANGLES
   6    1   14  Car  Car   C3    119.986
   2    1    6  Car  Car  Car    120.010
   2    1   14  Car  Car   C3    120.004
   1    2    3  Car  Car  Car    120.000
   2    3    4  Car  Car  Car    120.005
   3    4    7  Car  Car   C3    111.436
   5    4    7  Car  Car   C3    128.569
   3    4    5  Car  Car  Car    119.995
   4    5   11  Car  Car   C3    128.569
   6    5   11  Car  Car   C3    111.427
   4    5    6  Car  Car  Car    120.004
   1    6    5  Car  Car  Car    119.986
   4    7    8  Car   C3   C3    128.569
   7    8    9   C3   C3   C3    128.584
   8    9   10   C3   C3   C3    128.552
   9   10   11   C3   C3   C3    128.588
   9   10   12   C3   C3   N3    115.705
  11   10   12   C3   C3   N3    115.707
   5   11   10  Car   C3   C3    128.569
  10   11   13   C3   C3   O3    115.718
   5   11   13  Car   C3   O3    115.713
   1   14   15  Car   C3    F     90.008
   1   14   16  Car   C3    F      0.026
   1   14   17  Car   C3    F     89.992
  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
   5    6    1   14    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
   6    1   14   15      0.026
   6    1   14   16      0.026
   6    1   14   17    179.974
   2    1   14   15    179.974
   2    1   14   16    179.974
   2    1   14   17      0.026
   6    1    2    3      0.026
  14    1    2    3    179.974
   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
   4    5    6    1      0.026


CHIRAL ATOMS
   4    5    6    1      0.026
   4    5    6    1      0.026