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4-(3,4-Difluoro-phenyl)-piperidine 1HCl salt
4-(3,4-Difluoro-phenyl)-piperidine 1HCl salt ID: B204128
CAS:721958-67-4
Supplier:BEYOND PHARMATECH CORPORATION LIMITED

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SMILES:c1(cc(ccc1F)C1CCNCC1)F	
FORMULA: C11H13F2N
MASS: 197.2244
EXACT MASS: 197.1016059
INTERATOMIC DISTANCES

              C   1      C   2      C   3      C   4      N   5      C   6
              ------------------------------------------------------------------
   C   1    0.0000 
   C   2    0.7504     0.0000 
   C   3    0.4333     0.4331     0.0000 
   C   4    0.4331     0.8667     0.7504     0.0000 
   N   5    1.9497     1.2625     1.5270     2.1292     0.0000 
   C   6    0.8662     0.4331     0.7500     0.7504     1.5250     0.0000 
   C   7    0.7500     0.7504     0.8662     0.4331     1.9481     0.4333 
   C   8    1.1124     0.3958     0.7204     1.2625     0.8667     0.7160 
   F   9    0.4920     1.1909     0.7859     0.8167     2.2820     1.3574 
   F  10    0.7289     1.2750     1.1228     0.4083     2.5375     1.1228 
   C  11    1.6958     1.1110     1.2625     1.9489     0.4368     1.4685 
   C  12    1.8560     1.1124     1.4706     1.9497     0.4331     1.2625 
   C  13    1.2625     0.7182     0.8292     1.5260     0.7525     1.1181 
   C  14    1.4706     0.7204     1.1209     1.5270     0.7504     0.8292 

              C   7      C   8      F   9      F  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    1.1096     0.0000 
   F   9    1.2112     1.5059     0.0000 
   F  10    0.7289     1.6708     0.9131     0.0000 
   C  11    1.8542     0.7525     1.9628     2.3509     0.0000 
   C  12    1.6958     0.7504     2.2556     2.3516     0.7542     0.0000 
   C  13    1.4685     0.4368     1.5437     1.9244     0.4333     0.8698 
   C  14    1.2625     0.4331     1.9022     1.9252     0.8698     0.4333 

              C  13      C  14
              ----------------------
   C  13    0.0000 
   C  14    0.7542     0.0000 



ATOMIC CHARGES
   C   1    0.1670683277
   C   2   -0.0200349458
   C   3    0.0276923568
   C   4    0.1673617402
   N   5   -0.2180289541
   C   6   -0.0018250502
   C   7    0.0316423064
   C   8    0.0252694336
   F   9   -0.2018093890
   F  10   -0.2017991081
   C  11    0.0890319241
   C  12    0.0890319241
   C  13    0.0231997172
   C  14    0.0231997172


BOND ANGLES
   3    1    4  Car  Car  Car    120.022
   3    1    9  Car  Car    F    116.133
   4    1    9  Car  Car    F    123.845
   3    2    8  Car  Car   C3    120.630
   3    2    6  Car  Car  Car    119.956
   6    2    8  Car  Car   C3    119.414
   1    3    2  Car  Car  Car    120.022
   1    4    7  Car  Car  Car    119.956
   1    4   10  Car  Car    F    120.022
   7    4   10  Car  Car    F    120.022
  11    5   12   C3   N3   C3    120.231
   2    6    7  Car  Car  Car    120.022
   4    7    6  Car  Car  Car    120.022
   2    8   13  Car   C3   C3    119.139
   2    8   14  Car   C3   C3    120.630
  13    8   14   C3   C3   C3    120.231
   5   11   13   N3   C3   C3    119.747
   5   12   14   N3   C3   C3    120.022
   8   13   11   C3   C3   C3    119.747
   8   14   12   C3   C3   C3    120.022


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