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2-[(4-fluorobenzyl)amino]ethanol
2-[(4-fluorobenzyl)amino]ethanol
ID: BP-11194
CAS:22116-33-2
Supplier:BroadPharm

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SMILES:c1(F)ccc(cc1)CNCCO	
FORMULA: C9H12FNO
MASS: 169.1961
EXACT MASS: 169.0902922
INTERATOMIC DISTANCES

              C   1      N   2      C   3      F   4      C   5      C   6
              ------------------------------------------------------------------
   C   1    0.0000 
   N   2    4.5060     0.0000 
   C   3    2.5014     2.1625     0.0000 
   F   4    1.2507     5.7281     3.7521     0.0000 
   C   5    1.2500     4.3292     2.1667     2.1654     0.0000 
   C   6    1.2543     3.7449     2.1634     2.1708     2.1676     0.0000 
   C   7    2.1676     3.3014     1.2471     3.3109     1.2543     2.5000 
   C   8    2.1667     2.4978     1.2500     3.3096     2.5014     1.2471 
   O   9    7.8077     3.3096     5.4485     9.0160     7.6049     6.9564 
   C  10    3.7521     1.2471     1.2507     5.0027     3.3096     3.3055 
   C  11    5.7281     1.2507     3.3054     6.9603     5.4485     4.9956 
   C  12    6.6191     2.1708     4.3333     7.8117     6.5000     5.7281 

              C   7      C   8      O   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    2.1634     0.0000 
   O   9    6.4917     5.7281     0.0000 
   C  10    2.1625     2.1654     4.3292     0.0000 
   C  11    4.3250     3.7484     2.1667     2.1625     0.0000 
   C  12    5.4485     4.5100     1.2471     3.3096     1.2543     0.0000 




ATOMIC CHARGES
   C   1    0.1401249936
   N   2   -0.2105158269
   C   3   -0.0046571392
   F   4   -0.2041720950
   C   5    0.0293591965
   C   6    0.0293591965
   C   7   -0.0005685620
   C   8   -0.0005685620
   O   9   -0.2188118320
   C  10    0.1150696399
   C  11    0.1245577399
   C  12    0.2008232509


BOND ANGLES
   4    1    5    F  Car  Car    119.982
   4    1    6    F  Car  Car    120.131
   5    1    6  Car  Car  Car    119.887
  10    2   11   C3   N3   C3    119.941
   8    3   10  Car  Car   C3    119.982
   7    3    8  Car  Car  Car    120.077
   7    3   10  Car  Car   C3    119.941
   1    5    7  Car  Car  Car    119.887
   1    6    8  Car  Car  Car    120.037
   3    7    5  Car  Car  Car    120.037
   3    8    6  Car  Car  Car    120.077
   2   10    3   N3   C3  Car    119.941
   2   11   12   N3   C3   C3    120.131
   9   12   11   O3   C3   C3    120.037


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