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6-Amino-2-trifluoromethyl-6,7,8,9-tetrahydro-5H-benzocyclohepten-5-ol 1HCl salt
6-Amino-2-trifluoromethyl-6,7,8,9-tetrahydro-5H-benzocyclohepten-5-ol 1HCl salt ID: B204039
Supplier:BEYOND PHARMATECH CORPORATION LIMITED

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SMILES:c1c(cc2c(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    0.6000     0.0000 
   C   3    1.0392     0.6000     0.0000 
   C   4    1.2001     1.0393     0.6001     0.0000 
   C   5    1.0393     1.2001     1.0393     0.6000     0.0000 
   C   6    0.6000     1.0392     1.2000     1.0393     0.6001     0.0000 
   C   7    1.7956     1.5541     0.9916     0.6000     1.0812     1.6128 
   C   8    2.2557     2.1071     1.5748     1.0811     1.3481     1.9435 
   C   9    2.3726     2.3726     1.9297     1.3481     1.3481     1.9297 
   C  10    2.1071     2.2558     1.9436     1.3482     1.0811     1.5748 
   C  11    1.5541     1.7956     1.6128     1.0812     0.6000     0.9916 
   O  12    1.6763     2.0787     2.0464     1.5948     1.0161     1.0797 
   N  13    2.5674     2.7935     2.5269     1.9377     1.5947     1.9904 
   C  14    1.0402     0.6017     1.0412     1.5895     1.8018     1.5887 
   F  15    1.9871     1.7968     2.2912     2.8269     2.9515     2.5864 
   F  16    0.6281     1.0838     1.6268     1.8273     1.5997     1.0424 
   F  17    1.1578     0.7878     0.2088     0.4320     0.9522     1.2180 

              C   7      C   8      C   9      C  10      C  11      O  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    0.6000     0.0000 
   C   9    1.0811     0.5999     0.0000 
   C  10    1.3482     1.0811     0.6000     0.0000 
   C  11    1.3482     1.3481     1.0811     0.5999     0.0000 
   O  12    1.9378     1.9377     1.5948     1.0161     0.6001     0.0000 
   N  13    1.9377     1.5947     1.0161     0.6000     1.0160     1.1207 
   C  14    2.0314     2.6156     2.9371     2.8528     2.3967     2.6557 
   F  15    3.2808     3.8654     4.1686     4.0297     3.5188     3.6546 
   F  16    2.4237     2.8732     2.9478     2.6172     2.0301     1.9918 
   F  17    0.7835     1.3662     1.7324     1.7787     1.4939     1.9683 

              N  13      C  14      F  15      F  16      F  17
              -------------------------------------------------------
   N  13    0.0000 
   C  14    3.3949     0.0000 
   F  15    4.5343     1.2500     0.0000 
   F  16    3.0106     1.2500     1.7678     0.0000 
   F  17    2.3697     1.2500     2.5000     1.7678     0.0000 



ATOMIC CHARGES
   C   1    0.0035866152
   C   2    0.0710907173
   C   3   -0.0006492923
   C   4   -0.0237914922
   C   5    0.0051683727
   C   6   -0.0021616115
   C   7    0.0261546248
   C   8    0.0062478387
   C   9    0.0223263555
   C  10    0.1263081453
   C  11    0.1913337456
   O  12   -0.2167438807
   N  13   -0.1298643410
   C  14    0.4185680037
   F  15   -0.1658579337
   F  16   -0.1658579337
   F  17   -0.1658579337


BOND ANGLES
   2    1    6  Car  Car  Car    120.001
   1    2   14  Car  Car   C3    119.906
   3    2   14  Car  Car   C3    120.094
   1    2    3  Car  Car  Car    120.001
   2    3    4  Car  Car  Car    120.003
   3    4    5  Car  Car  Car    119.996
   3    4    7  Car  Car   C3    111.432
   5    4    7  Car  Car   C3    128.572
   4    5   11  Car  Car   C3    128.572
   6    5   11  Car  Car   C3    111.432
   4    5    6  Car  Car  Car    119.996
   1    6    5  Car  Car  Car    120.003
   4    7    8  Car   C3   C3    128.562
   7    8    9   C3   C3   C3    128.582
   8    9   10   C3   C3   C3    128.574
   9   10   11   C3   C3   C3    128.568
   9   10   13   C3   C3   N3    115.717
  11   10   13   C3   C3   N3    115.715
   5   11   10  Car   C3   C3    128.571
  10   11   12   C3   C3   O3    115.722
   5   11   12  Car   C3   O3    115.707
   2   14   15  Car   C3    F    150.094
   2   14   16  Car   C3    F     60.094
   2   14   17  Car   C3    F     29.906
  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
   7    8    9   10      0.026
   8    9   10   11      0.026
   8    9   10   13    179.974
   9   10   11    5      0.026
   9   10   11   12    179.974
  13   10   11    5    179.974
  13   10   11   12      0.026
  10   11    5    4      0.026
  10   11    5    6    179.974
  12   11    5    4    179.974
  12   11    5    6      0.026
   1    2   14   15      0.026
   1    2   14   16      0.026
   1    2   14   17    179.974
   3    2   14   15    179.974
   3    2   14   16    179.974
   3    2   14   17      0.026
   6    1    2   14    179.974
   6    1    2    3      0.026
  14    2    3    4    179.974
   1    2    3    4      0.026
   2    3    4    5      0.026
   2    3    4    7    179.974
   3    4    5   11    179.974
   3    4    5    6      0.026
   7    4    5   11      0.026
   7    4    5    6    179.974
  11    5    6    1    179.974
   4    5    6    1      0.026
   5    6    1    2      0.026
   3    4    7    8    179.974
   5    4    7    8      0.026
   4    7    8    9      0.026


CHIRAL ATOMS
   4    7    8    9      0.026
   4    7    8    9      0.026