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Piperidin-4-yl-(3-trifluoromethyl-phenyl)-methanone 1HCl salt
Piperidin-4-yl-(3-trifluoromethyl-phenyl)-methanone 1HCl salt ID: B204118
CAS:64670-97-9
Supplier:BEYOND PHARMATECH CORPORATION LIMITED

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SMILES:C1CNCCC1C(=O)c1cccc(c1)C(F)(F)F	
FORMULA: C13H14F3NO
MASS: 257.2516
EXACT MASS: 257.1027487
INTERATOMIC DISTANCES

              C   1      C   2      N   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   C   1    0.0000 
   C   2    0.6000     0.0000 
   N   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    1.0392     1.5874     1.8000     1.5874     1.0392     0.6000 
   C   8    1.5874     2.0784     2.1633     1.8000     1.2000     1.0392 
   C   9    1.8000     2.1633     2.0784     1.5874     1.0392     1.2000 
   C  10    2.3999     2.7495     2.6153     2.0784     1.5874     1.8000 
   C  11    2.7495     3.1749     3.1177     2.6153     2.0784     2.1633 
   C  12    2.6153     3.1177     3.1749     2.7495     2.1633     2.0784 
   C  13    2.0784     2.6153     2.7495     2.4000     1.8000     1.5874 
   O  14    1.3180     1.9172     2.2955     2.2190     1.7278     1.1798 
   C  15    3.0887     3.6194     3.7149     3.3077     2.7168     2.5847 
   F  16    2.6845     3.2812     3.5729     3.3474     2.7650     2.3761 
   F  17    4.2154     4.7780     4.9275     4.5465     3.9510     3.7630 
   F  18    3.8728     4.3080     4.2380     3.7151     3.2003     3.2925 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    0.6000     0.0000 
   C   9    1.0392     0.6000     0.0000 
   C  10    1.5874     1.0392     0.6000     0.0000 
   C  11    1.8000     1.2000     1.0392     0.6000     0.0000 
   C  12    1.5874     1.0392     1.2000     1.0392     0.6000     0.0000 
   C  13    1.0392     0.6000     1.0392     1.2000     1.0392     0.6000 
   O  14    0.7303     1.1261     1.6916     2.1625     2.2131     1.8178 
   C  15    2.0495     1.5559     1.7667     1.5561     1.0107     0.5667 
   F  16    1.7793     1.6386     2.1644     2.2986     1.9707     1.3727 
   F  17    3.1906     2.7659     3.0167     2.7660     2.1796     1.8167 
   F  18    2.8914     2.2982     2.1640     1.6384     1.1332     1.3722 

              C  13      O  14      C  15      F  16      F  17      F  18
              ------------------------------------------------------------------
   C  13    0.0000 
   O  14    1.2205     0.0000 
   C  15    1.0104     2.1245     0.0000 
   F  16    1.1336     1.4062     1.2500     0.0000 
   F  17    2.1795     3.0748     1.2500     1.7678     0.0000 
   F  18    1.9702     3.1898     1.2500     2.5000     1.7678     0.0000 




ATOMIC CHARGES
   C   1    0.0265226720
   C   2    0.0891408219
   N   3   -0.2180260841
   C   4    0.0891408219
   C   5    0.0265226720
   C   6    0.0647907664
   C   7    0.1726975252
   C   8    0.0346388188
   C   9    0.0028273086
   C  10    0.0000341791
   C  11    0.0038531527
   C  12    0.0715103322
   C  13    0.0066913711
   O  14   -0.2913501648
   C  15    0.4185791429
   F  16   -0.1658577787
   F  17   -0.1658577787
   F  18   -0.1658577787


BOND ANGLES
   2    1    6   C3   C3   C3    120.001
   1    2    3   C3   C3   N3    120.001
   2    3    4   C3   N3   C3    119.999
   3    4    5   N3   C3   C3    120.001
   4    5    6   C3   C3   C3    120.001
   1    6    7   C3   C3   C2    120.001
   1    6    5   C3   C3   C3    119.999
   5    6    7   C3   C3   C2    120.001
   6    7    8   C3   C2  Car    120.001
   6    7   14   C3   C2   O2    124.676
   8    7   14  Car   C2   O2    115.323
   7    8    9   C2  Car  Car    119.999
   7    8   13   C2  Car  Car    120.001
   9    8   13  Car  Car  Car    120.001
   8    9   10  Car  Car  Car    119.999
   9   10   11  Car  Car  Car    120.001
  10   11   12  Car  Car  Car    120.001
  11   12   13  Car  Car  Car    119.999
  11   12   15  Car  Car   C3    120.031
  13   12   15  Car  Car   C3    119.970
   8   13   12  Car  Car  Car    120.001
  12   15   16  Car   C3    F     90.030
  12   15   17  Car   C3    F    179.974
  12   15   18  Car   C3    F     89.970
  16   15   17    F   C3    F     90.000
  16   15   18    F   C3    F    179.974
  17   15   18    F   C3    F     90.000


TORSION ANGLES
   7    6    1    2    179.974
   5    6    1    2      0.026
   1    6    7    8    179.974
   1    6    7   14      0.026
   5    6    7    8      0.026
   5    6    7   14    179.974
   6    7    8    9      0.026
   6    7    8   13    179.974
  14    7    8    9    179.974
  14    7    8   13      0.026
   7    8    9   10    179.974
  13    8    9   10      0.026
   8    9   10   11      0.026
   9   10   11   12      0.026
  10   11   12   13      0.026
  10   11   12   15    179.974
  11   12   13    8      0.026
  15   12   13    8    179.974
  12   13    8    7    179.974
  12   13    8    9      0.026
  11   12   15   16    179.974
  11   12   15   17      0.026
  11   12   15   18      0.026
  13   12   15   16      0.026
  13   12   15   17    179.974
  13   12   15   18    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    7    179.974