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2-[1-(4-fluorobenzyl)-2-piperazinyl]ethanol dihydrochloride

2-[1-(4-fluorobenzyl)-2-piperazinyl]ethanol dihydrochloride ID: BBC/489
Supplier:Aronis

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SMILES:C1CN(C(CN1)CCO)Cc1ccc(cc1)F.Cl.Cl	
FORMULA: C13H21Cl2FN2O
MASS: 311.2230
EXACT MASS: 310.1014969
INTERATOMIC DISTANCES

              C   1      C   2      N   3      C   4      C   5      N   6
              ------------------------------------------------------------------
   C   1    0.0000 
   C   2    0.8250     0.0000 
   N   3    1.4241     0.8208     0.0000 
   C   4    1.6457     1.4240     0.8208     0.0000 
   C   5    1.4240     1.6457     1.4241     0.8250     0.0000 
   N   6    0.8250     1.4314     1.6500     1.4314     0.8250     0.0000 
   C   7    2.1780     1.4241     0.8250     1.4241     2.1780     2.4750 
   C   8    2.4708     1.6458     1.4290     2.1780     2.8530     2.9746 
   C   9    2.1750     1.4221     1.6466     2.4674     2.9659     2.8534 
   C  10    2.8502     2.1762     2.4709     3.2916     3.7713     3.5909 
   C  11    3.5888     2.8511     2.9707     3.7722     4.3566     4.2825 
   C  12    3.7714     2.9653     2.8509     3.5839     4.2749     4.3592 
   C  13    3.2897     2.4647     2.1760     2.8462     3.5845     3.7741 
   F  14    4.2806     3.5904     3.7770     4.5853     5.1437     5.0145 
   C  15    2.4707     2.1775     1.4259     0.8250     1.4295     2.1847 
   C  16    2.9704     2.4697     1.6489     1.4289     2.1831     2.8603 
   O  17    3.7764     3.2947     2.4739     2.1827     2.8584     3.5982 
  Cl  18    3.1764     3.3748     2.9242     2.1056     1.7704     2.4426 
  Cl  19    3.1207     3.0301     2.3671     1.6070     1.7718     2.5943 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    0.8250     0.0000 
   C   9    1.4276     0.8260     0.0000 
   C  10    2.1800     1.4271     0.8242     0.0000 
   C  11    2.4717     1.6467     1.4291     0.8259     0.0000 
   C  12    2.1752     1.4219     1.6500     1.4319     0.8293     0.0000 
   C  13    1.4222     0.8189     1.4283     1.6505     1.4305     0.8229 
   F  14    3.2967     2.4717     2.1832     1.4305     0.8250     1.4335 
   C  15    1.6448     2.4698     2.9677     3.7727     4.1164     3.7672 
   C  16    1.4247     2.1776     2.8523     3.5889     3.7722     3.2859 
   O  17    2.1792     2.8531     3.5912     4.2802     4.3574     3.7665 
  Cl  18    3.4475     4.2501     4.5689     5.3927     5.8702     5.6190 
  Cl  19    2.6610     3.4860     3.9653     4.7775     5.1327     4.7656 

              C  13      F  14      C  15      C  16      O  17     Cl  18
              ------------------------------------------------------------------
   C  13    0.0000 
   F  14    2.1843     0.0000 
   C  15    2.9624     4.9415     0.0000 
   C  16    2.4631     4.5846     0.8250     0.0000 
   O  17    2.9637     5.1433     1.4289     0.8250     0.0000 
  Cl  18    4.8349     6.6871     1.9069     2.6423     2.8681     0.0000 
  Cl  19    3.9526     5.9577     1.0164     1.5880     1.7362     1.1319 

             Cl  19
              -----------
  Cl  19    0.0000 



ATOMIC CHARGES
   C   1    0.1060395359
   C   2    0.0913723917
   N   3   -0.2675295574
   C   4    0.0778315690
   C   5    0.1046973963
   N   6   -0.2151628891
   C   7    0.0991848912
   C   8   -0.0059986361
   C   9   -0.0006129786
   C  10    0.0293586314
   C  11    0.1401249890
   C  12    0.0293586314
   C  13   -0.0006129786
   F  14   -0.2041720950
   C  15    0.0529559423
   C  16    0.1835406377
   O  17   -0.2203754811
  Cl  18    0.0000000000
  Cl  19    0.0000000000


BOND ANGLES
   2    1    6   C3   C3   N3    120.338
   1    2    3   C3   C3   N3    119.832
   2    3    4   C3   N3   C3    120.335
   2    3    7   C3   N3   C3    119.832
   4    3    7   C3   N3   C3    119.832
   3    4    5   N3   C3   C3    119.832
   3    4   15   N3   C3   C3    120.088
   5    4   15   C3   C3   C3    120.080
   4    5    6   C3   C3   N3    120.338
   1    6    5   C3   N3   C3    119.323
   3    7    8   N3   C3  Car    119.999
   9    8   13  Car  Car  Car    120.522
   7    8    9   C3  Car  Car    119.689
   7    8   13   C3  Car  Car    119.789
   8    9   10  Car  Car  Car    119.714
   9   10   11  Car  Car  Car    120.002
  10   11   12  Car  Car  Car    119.787
  10   11   14  Car  Car    F    120.098
  12   11   14  Car  Car    F    120.115
  11   12   13  Car  Car  Car    119.962
   8   13   12  Car  Car  Car    120.013
   4   15   16   C3   C3   C3    119.997
  15   16   17   C3   C3   O3    119.997


TORSION ANGLES
  13    8    9   10      0.026
   7    8    9   10    179.974
   8    9   10   11      0.026
   2    1    6    5      0.026
   9   10   11   12      0.026
   9   10   11   14    179.974
   1    2    3    4      0.026
   1    2    3    7    179.974
  10   11   12   13      0.026
  14   11   12   13    179.974
   2    3    4    5      0.026
   2    3    4   15    179.974
   7    3    4    5    179.974
   7    3    4   15      0.026
  11   12   13    8      0.026
  12   13    8    9      0.026
  12   13    8    7    179.974
   3    4    5    6      0.026
  15    4    5    6    179.974
   4    5    6    1      0.026
   3    4   15   16      0.026
   5    4   15   16    179.974
   4   15   16   17    179.974
   2    3    7    8      0.026
   4    3    7    8    179.974
   6    1    2    3      0.026
   3    7    8    9      0.026
   3    7    8   13    179.974


CHIRAL ATOMS
   3    7    8   13    179.974