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4-(4-Trifluoromethyl-phenyl)-piperidine 1HCl salt
4-(4-Trifluoromethyl-phenyl)-piperidine 1HCl salt ID: B204129
CAS:67259-63-6
Supplier:BEYOND PHARMATECH CORPORATION LIMITED

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SMILES:C1CNCCC1c1ccc(cc1)C(F)(F)F	
FORMULA: C12H14F3N
MASS: 229.2415
EXACT MASS: 229.1078341
INTERATOMIC DISTANCES

              C   1      C   2      N   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   C   1    0.0000 
   C   2    0.4350     0.0000 
   N   3    0.7534     0.4350     0.0000 
   C   4    0.8700     0.7534     0.4350     0.0000 
   C   5    0.7534     0.8700     0.7534     0.4350     0.0000 
   C   6    0.4350     0.7534     0.8700     0.7534     0.4350     0.0000 
   C   7    0.8283     1.2633     1.5271     1.4692     1.1174     0.7158 
   C   8    0.7194     1.1127     1.2633     1.1104     0.7158     0.3933 
   C   9    1.1220     1.4726     1.5288     1.2633     0.8283     0.7194 
   C  10    1.4726     1.8593     1.9531     1.6983     1.2633     1.1127 
   C  11    1.5288     1.9531     2.1333     1.9518     1.5271     1.2633 
   C  12    1.2633     1.6983     1.9518     1.8565     1.4692     1.1104 
   C  13    1.9475     2.3757     2.5627     2.3748     1.9465     1.6927 
   F  14    2.0992     2.5016     2.8501     2.8526     2.5072     2.1026 
   F  15    3.1829     3.6152     3.8127     3.6146     3.1823     2.9427 
   F  16    2.5107     2.8557     2.8525     2.5035     2.1015     2.1058 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    0.4350     0.0000 
   C   9    0.7534     0.4350     0.0000 
   C  10    0.8700     0.7534     0.4350     0.0000 
   C  11    0.7534     0.8700     0.7534     0.4350     0.0000 
   C  12    0.4350     0.7534     0.8700     0.7534     0.4350     0.0000 
   C  13    1.1454     1.2994     1.1458     0.7489     0.4294     0.7482 
   F  14    1.3908     1.8035     1.9542     1.7513     1.3224     1.0874 
   F  15    2.3620     2.5494     2.3622     1.9341     1.6794     1.9338 
   F  16    1.9530     1.8026     1.3899     1.0862     1.3210     1.7500 

              C  13      F  14      F  15      F  16
              --------------------------------------------
   C  13    0.0000 
   F  14    1.2500     0.0000 
   F  15    1.2500     1.7678     0.0000 
   F  16    1.2500     2.5000     1.7678     0.0000 



ATOMIC CHARGES
   C   1    0.0231987774
   C   2    0.0890319203
   N   3   -0.2180289541
   C   4    0.0890319203
   C   5    0.0231987774
   C   6    0.0251954281
   C   7   -0.0043323727
   C   8   -0.0224246876
   C   9   -0.0043323727
   C  10    0.0035282141
   C  11    0.0714007457
   C  12    0.0035282141
   C  13    0.4185777457
   F  14   -0.1658577853
   F  15   -0.1658577853
   F  16   -0.1658577853


BOND ANGLES
   2    1    6   C3   C3   C3    120.001
   1    2    3   C3   C3   N3    120.001
   2    3    4   C3   N3   C3    119.997
   3    4    5   N3   C3   C3    120.001
   4    5    6   C3   C3   C3    120.001
   1    6    8   C3   C3  Car    120.497
   1    6    5   C3   C3   C3    119.997
   5    6    8   C3   C3  Car    119.506
   8    7   12  Car  Car  Car    120.001
   7    8    9  Car  Car  Car    119.997
   6    8    7   C3  Car  Car    119.506
   6    8    9   C3  Car  Car    120.497
   8    9   10  Car  Car  Car    120.001
   9   10   11  Car  Car  Car    120.001
  10   11   12  Car  Car  Car    119.997
  10   11   13  Car  Car   C3    120.095
  12   11   13  Car  Car   C3    119.908
   7   12   11  Car  Car  Car    120.001
  11   13   14  Car   C3    F     90.093
  11   13   15  Car   C3    F    179.907
  11   13   16  Car   C3    F     89.907
  14   13   15    F   C3    F     90.000
  14   13   16    F   C3    F    179.974
  15   13   16    F   C3    F     90.000


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