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2-Amino-1-(2-trifluoromethyl-phenyl)-ethanol 1HCl salt
2-Amino-1-(2-trifluoromethyl-phenyl)-ethanol 1HCl salt ID: B204070
CAS:133562-36-4
Supplier:BEYOND PHARMATECH CORPORATION LIMITED

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SMILES:c1cccc(c1C(F)(F)F)C(CN)O	
FORMULA: C9H10F3NO
MASS: 205.1770
EXACT MASS: 205.0714486
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    1.2000     1.0392     0.6000     0.0000 
   C   5    1.0392     1.2000     1.0392     0.6000     0.0000 
   C   6    0.6000     1.0392     1.2000     1.0392     0.6000     0.0000 
   C   7    1.5854     1.7979     1.5854     1.0374     0.5979     1.0374 
   C   8    2.0749     2.1599     1.7969     1.1969     1.0357     1.5840 
   N   9    2.6099     2.7441     2.3948     1.7948     1.5820     2.0731 
   O  10    1.7969     2.1599     2.0749     1.5839     1.0356     1.1969 
   C  11    1.0390     1.5873     1.8000     1.5876     1.0394     0.6000 
   F  12    1.4345     1.8703     1.8966     1.5020     0.9034     0.8468 
   F  13    0.6007     1.0408     1.2021     1.0412     0.6014     0.0021 
   F  14    0.9034     1.5021     1.8968     1.8707     1.4352     0.8473 

              C   7      C   8      N   9      O  10      C  11      F  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    0.5980     0.0000 
   N   9    1.0357     0.5979     0.0000 
   O  10    0.5980     1.0357     1.1959     0.0000 
   C  11    1.1993     1.7973     2.1589     1.0378     0.0000 
   F  12    0.7449     1.3143     1.5933     0.4399     0.5979     0.0000 
   F  13    1.0378     1.5848     2.0735     1.1962     0.5979     0.8456 
   F  14    1.7427     2.3341     2.7382     1.6357     0.5979     1.1958 

              F  13      F  14
              ----------------------
   F  13    0.0000 
   F  14    0.8456     0.0000 



ATOMIC CHARGES
   C   1    0.0036117344
   C   2   -0.0000748821
   C   3   -0.0002574599
   C   4   -0.0018414194
   C   5    0.0130836874
   C   6    0.0698729885
   C   7    0.1931371444
   C   8    0.1466163548
   N   9   -0.1282188797
   O  10   -0.2166868053
   C  11    0.4183623522
   F  12   -0.1658682718
   F  13   -0.1658682718
   F  14   -0.1658682718


BOND ANGLES
   2    1    6  Car  Car  Car    120.001
   1    2    3  Car  Car  Car    120.001
   2    3    4  Car  Car  Car    119.999
   3    4    5  Car  Car  Car    120.001
   4    5    6  Car  Car  Car    120.001
   4    5    7  Car  Car   C3    119.996
   6    5    7  Car  Car   C3    120.004
   5    6   11  Car  Car   C3    120.039
   1    6   11  Car  Car   C3    119.963
   1    6    5  Car  Car  Car    119.999
   5    7   10  Car   C3   O3    119.996
   8    7   10   C3   C3   O3    119.991
   5    7    8  Car   C3   C3    120.013
   7    8    9   C3   C3   N3    120.013
   6   11   12  Car   C3    F     89.962
   6   11   13  Car   C3    F      0.038
   6   11   14  Car   C3    F     90.038
  12   11   13    F   C3    F     90.000
  12   11   14    F   C3    F    179.974
  13   11   14    F   C3    F     90.000


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


CHIRAL ATOMS
   5    7    8    9    179.974