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Piperidin-4-yl-(2-trifluoromethyl-phenyl)-methanone 1HCl salt
Piperidin-4-yl-(2-trifluoromethyl-phenyl)-methanone 1HCl salt ID: B204119
CAS:881391-41-9
Supplier:BEYOND PHARMATECH CORPORATION LIMITED

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SMILES:C1CNCCC1C(=O)c1ccccc1C(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    1.6805     2.1837     2.2806     1.9206     1.3206     1.1453 
   C   9    1.8633     2.2487     2.1838     1.7019     1.1453     1.2647 
   C  10    2.4625     2.8300     2.7132     2.1838     1.6805     1.8633 
   C  11    2.8300     3.2670     3.2227     2.7265     2.1838     2.2487 
   C  12    2.7132     3.2227     3.2891     2.8681     2.2806     2.1838 
   C  13    2.1837     2.7264     2.8681     2.5206     1.9206     1.7019 
   O  14    1.2071     1.8047     2.1984     2.1468     1.6760     1.1104 
   C  15    2.2585     2.8513     3.1264     2.8967     2.3156     1.9280 
   F  16    1.1645     1.7567     2.1750     2.1554     1.7077     1.1275 
   F  17    2.9316     3.5176     3.9395     3.8582     3.3327     2.8215 
   F  18    3.4600     4.0372     4.2360     3.9066     3.3066     3.0477 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    0.6685     0.0000 
   C   9    1.0463     0.6001     0.0000 
   C  10    1.6146     1.0393     0.6000     0.0000 
   C  11    1.8633     1.2001     1.0392     0.6000     0.0000 
   C  12    1.6805     1.0393     1.2000     1.0392     0.6000     0.0000 
   C  13    1.1453     0.6000     1.0393     1.2001     1.0393     0.6001 
   O  14    0.7163     1.1762     1.6992     2.2126     2.3238     1.9740 
   C  15    1.3298     1.1101     1.6748     1.9114     1.7116     1.1649 
   F  16    0.7885     1.2828     1.7940     2.3164     2.4374     2.0901 
   F  17    2.2938     2.3076     2.8981     3.1620     2.9195     2.3345 
   F  18    2.4578     1.9860     2.3488     2.2509     1.7445     1.2127 

              C  13      O  14      C  15      F  16      F  17      F  18
              ------------------------------------------------------------------
   C  13    0.0000 
   O  14    1.3741     0.0000 
   C  15    0.7129     1.1506     0.0000 
   F  16    1.4902     0.1161     1.2500     0.0000 
   F  17    1.9622     1.7414     1.2509     1.7684     0.0000 
   F  18    1.3860     2.3999     1.2501     2.5000     1.7684     0.0000 




ATOMIC CHARGES
   C   1    0.0265225484
   C   2    0.0891408214
   N   3   -0.2180260841
   C   4    0.0891408214
   C   5    0.0265225484
   C   6    0.0647839922
   C   7    0.1726613573
   C   8    0.0385841559
   C   9    0.0027902403
   C  10    0.0000777281
   C  11   -0.0000544870
   C  12    0.0039425972
   C  13    0.0741733110
   O  14   -0.2913569308
   C  15    0.4186666344
   F  16   -0.1658564179
   F  17   -0.1658564179
   F  18   -0.1658564179


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    128.989
   6    7   14   C3   C2   O2    114.762
   8    7   14  Car   C2   O2    116.249
   7    8    9   C2  Car  Car    111.015
   7    8   13   C2  Car  Car    128.989
   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
  11   12   13  Car  Car  Car    120.003
   8   13   12  Car  Car  Car    119.996
  12   13   15  Car  Car   C3    124.826
   8   13   15  Car  Car   C3    115.178
  13   15   16  Car   C3    F     94.823
  13   15   17  Car   C3    F    175.175
  13   15   18  Car   C3    F     85.179
  16   15   17    F   C3    F     90.002
  16   15   18    F   C3    F    179.974
  17   15   18    F   C3    F     89.996


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