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4-(3-Trifluoromethyl-phenoxy)-piperidine 1HCl salt
4-(3-Trifluoromethyl-phenoxy)-piperidine 1HCl salt ID: B204106
CAS:28033-33-2
Supplier:BEYOND PHARMATECH CORPORATION LIMITED

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SMILES:C1CNCCC1Oc1cccc(c1)C(F)(F)F	
FORMULA: C12H14F3NO
MASS: 245.2409
EXACT MASS: 245.1027487
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    1.0393     0.6001     0.0000 
   C   4    1.2001     1.0393     0.6000     0.0000 
   C   5    1.0393     1.2001     1.0392     0.6000     0.0000 
   C   6    0.6001     1.0393     1.2000     1.0392     0.6000     0.0000 
   O   7    1.0393     1.5875     1.8000     1.5874     1.0392     0.6000 
   C   8    1.5875     2.0785     2.1633     1.8000     1.2000     1.0392 
   C   9    1.8000     2.1634     2.0784     1.5874     1.0392     1.2000 
   C  10    2.4000     2.7496     2.6153     2.0784     1.5874     1.8000 
   C  11    2.7496     3.1749     3.1177     2.6153     2.0784     2.1633 
   C  12    2.6154     3.1177     3.1749     2.7495     2.1633     2.0784 
   C  13    2.0785     2.6154     2.7495     2.4000     1.8000     1.5874 
   C  14    3.0892     3.6199     3.7154     3.3083     2.7173     2.5852 
   F  15    2.6851     3.2818     3.5736     3.3481     2.7656     2.3767 
   F  16    4.2159     4.7786     4.9280     4.5470     3.9515     3.7635 
   F  17    3.8732     4.3084     4.2384     3.7155     3.2007     3.2928 

              O   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   O   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 
   C  14    2.0499     1.5564     1.7673     1.5568     1.0113     0.5673 
   F  15    1.7799     1.6393     2.1650     2.2992     1.9712     1.3732 
   F  16    3.1911     2.7664     3.0173     2.7666     2.1802     1.8173 
   F  17    2.8916     2.2984     2.1644     1.6388     1.1336     1.3723 

              C  13      C  14      F  15      F  16      F  17
              -------------------------------------------------------
   C  13    0.0000 
   C  14    1.0108     0.0000 
   F  15    1.1342     1.2500     0.0000 
   F  16    2.1800     1.2500     1.7678     0.0000 
   F  17    1.9703     1.2500     2.5000     1.7678     0.0000 



ATOMIC CHARGES
   C   1    0.0623413533
   C   2    0.0924093139
   N   3   -0.2177990600
   C   4    0.0924093139
   C   5    0.0623413533
   C   6    0.1687805293
   O   7   -0.4790817922
   C   8    0.1383256537
   C   9    0.0368818443
   C  10    0.0030554800
   C  11    0.0040531415
   C  12    0.0744283816
   C  13    0.0407472161
   C  14    0.4186760614
   F  15   -0.1658562634
   F  16   -0.1658562634
   F  17   -0.1658562634


BOND ANGLES
   2    1    6   C3   C3   C3    119.996
   1    2    3   C3   C3   N3    119.996
   2    3    4   C3   N3   C3    120.003
   3    4    5   N3   C3   C3    120.001
   4    5    6   C3   C3   C3    120.001
   1    6    5   C3   C3   C3    120.003
   5    6    7   C3   C3   O3    120.001
   1    6    7   C3   C3   O3    119.996
   6    7    8   C3   O3  Car    120.001
   7    8    9   O3  Car  Car    119.999
   7    8   13   O3  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   14  Car  Car   C3    120.051
  13   12   14  Car  Car   C3    119.950
   8   13   12  Car  Car  Car    120.001
  12   14   15  Car   C3    F     90.050
  12   14   16  Car   C3    F    179.974
  12   14   17  Car   C3    F     89.950
  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
   6    7    8    9      0.026
   6    7    8   13    179.974
   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   14    179.974
  11   12   13    8      0.026
  14   12   13    8    179.974
  12   13    8    7    179.974
  12   13    8    9      0.026
  11   12   14   15    179.974
  11   12   14   16      0.026
  11   12   14   17      0.026
  13   12   14   15      0.026
  13   12   14   16    179.974
  13   12   14   17    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
   5    6    1    2      0.026
   7    6    1    2    179.974
   5    6    7    8      0.026
   1    6    7    8    179.974