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Piperidin-4-yl-(4-trifluoromethyl-phenyl)-methanone 1HCl salt
Piperidin-4-yl-(4-trifluoromethyl-phenyl)-methanone 1HCl salt ID: B204117
CAS:149452-44-8
Supplier:BEYOND PHARMATECH CORPORATION LIMITED

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SMILES:C1CNCCC1C(=O)c1ccc(cc1)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    1.6688     2.1707     2.2662     1.9058     1.3058     1.1321 
   C   9    1.8552     2.2380     2.1708     1.6878     1.1321     1.2563 
   C  10    2.4546     2.8200     2.7011     2.1708     1.6689     1.8552 
   C  11    2.8200     3.2556     3.2098     2.7128     2.1708     2.2380 
   C  12    2.7011     3.2098     3.2751     2.8535     2.2662     2.1708 
   C  13    2.1707     2.7127     2.8535     2.5058     1.9058     1.6878 
   O  14    1.3072     1.9067     2.2806     2.1999     1.7067     1.1607 
   C  15    3.4077     3.8237     3.7372     3.2100     2.7011     2.8195 
   F  16    3.8350     4.3606     4.4339     3.9997     3.4190     3.3234 
   F  17    4.6427     5.0312     4.8897     4.3297     3.8715     4.0487 
   F  18    3.4120     3.6539     3.3761     2.7813     2.4548     2.8248 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    0.6593     0.0000 
   C   9    1.0447     0.6001     0.0000 
   C  10    1.6109     1.0393     0.6000     0.0000 
   C  11    1.8552     1.2001     1.0392     0.6000     0.0000 
   C  12    1.6689     1.0393     1.2000     1.0392     0.6000     0.0000 
   C  13    1.1321     0.6000     1.0393     1.2001     1.0393     0.6001 
   O  14    0.7073     1.0989     1.6462     2.1382     2.2208     1.8520 
   C  15    2.4538     1.7992     1.5872     1.0394     0.5991     1.0375 
   F  16    2.7960     2.1918     2.3207     1.9866     1.3878     1.1596 
   F  17    3.7032     3.0491     2.7981     2.2115     1.8491     2.2105 
   F  18    2.7111     2.1897     1.6667     1.1572     1.3845     1.9833 

              C  13      O  14      C  15      F  16      F  17      F  18
              ------------------------------------------------------------------
   C  13    0.0000 
   O  14    1.2520     0.0000 
   C  15    1.5861     2.8048     0.0000 
   F  16    1.6684     2.8391     1.2500     0.0000 
   F  17    2.7975     4.0381     1.2500     1.7677     0.0000 
   F  18    2.3179     3.2861     1.2501     2.5000     1.7678     0.0000 




ATOMIC CHARGES
   C   1    0.0265226725
   C   2    0.0891408219
   N   3   -0.2180260841
   C   4    0.0891408219
   C   5    0.0265226725
   C   6    0.0647908848
   C   7    0.1727037751
   C   8    0.0346758549
   C   9    0.0027837811
   C  10    0.0039418119
   C  11    0.0714227917
   C  12    0.0039418119
   C  13    0.0027837811
   O  14   -0.2913500490
   C  15    0.4185780043
   F  16   -0.1658577842
   F  17   -0.1658577842
   F  18   -0.1658577842


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    127.989
   6    7   14   C3   C2   O2    125.011
   8    7   14  Car   C2   O2    106.999
   7    8    9   C2  Car  Car    112.015
   7    8   13   C2  Car  Car    127.989
   9    8   13  Car  Car  Car    119.996
   8    9   10  Car  Car  Car    120.003
   9   10   11  Car  Car  Car    120.001
  10   11   12  Car  Car  Car    120.001
  10   11   15  Car  Car   C3    120.181
  12   11   15  Car  Car   C3    119.818
  11   12   13  Car  Car  Car    120.003
   8   13   12  Car  Car  Car    119.996
  11   15   16  Car   C3    F     90.181
  11   15   17  Car   C3    F    179.819
  11   15   18  Car   C3    F     89.817
  16   15   17    F   C3    F     90.000
  16   15   18    F   C3    F    179.974
  17   15   18    F   C3    F     90.002


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
   9   10   11   15    179.974
  10   11   12   13      0.026
  15   11   12   13    179.974
  11   12   13    8      0.026
  12   13    8    7    179.974
  12   13    8    9      0.026
  10   11   15   16    179.974
  10   11   15   17      0.026
  10   11   15   18      0.026
  12   11   15   16      0.026
  12   11   15   17    179.974
  12   11   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