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5-(2-chloro-5-(trifluoromethyl)phenoxy)pyrazin-2-amine
5-(2-chloro-5-(trifluoromethyl)phenoxy)pyrazin-2-amine
ID: BP-11826
Supplier:BroadPharm

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SMILES:C(c1cc(Oc2ncc(nc2)N)c(cc1)Cl)(F)(F)F	
FORMULA: C11H7ClF3N3O
MASS: 289.6410
EXACT MASS: 289.0229742
INTERATOMIC DISTANCES

              C   1      C   2      C   3      N   4      N   5      C   6
              ------------------------------------------------------------------
   C   1    0.0000 
   C   2    1.5878     0.0000 
   C   3    0.6000     1.0398     0.0000 
   N   4    2.7500     1.5869     2.4006     0.0000 
   N   5    2.1639     1.7995     2.0791     1.2000     0.0000 
   C   6    1.0398     0.6000     0.6010     1.7995     1.5869     0.0000 
   O   7    2.0796     0.6010     1.5890     1.0375     1.5863     1.0398 
   C   8    2.1629     1.0375     1.7995     0.6010     1.0398     1.1985 
   C   9    2.7474     2.1600     2.6131     1.0378     0.5975     2.0750 
   C  10    1.8000     0.6010     1.2000     2.0791     2.4006     1.0398 
   C  11    1.0378     1.1985     0.5975     2.7474     2.6131     1.0375 
   C  12    1.5865     1.0375     1.0378     2.6131     2.7474     1.1985 
   F  13    0.6010     1.8000     1.0398     2.6150     1.7995     1.2000 
   F  14    0.5975     2.0776     1.0378     3.3389     2.7474     1.5863 
   F  15    0.6010     1.2000     0.6010     2.1629     1.5869     0.6000 
   C  16    1.7995     1.1985     1.5869     1.0398     0.6010     1.0375 
   C  17    2.9980     2.0750     2.7474     0.5975     1.0378     2.1600 
   N  18    3.1738     2.7474     3.1166     1.5863     1.0375     2.6131 
  Cl  19    2.3959     1.0363     1.7959     2.1628     2.7473     1.5840 

              O   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   O   7    0.0000 
   C   8    0.5975     0.0000 
   C   9    1.7960     1.1985     0.0000 
   C  10    1.0416     1.5869     2.7474     0.0000 
   C  11    1.7995     2.1600     3.1125     1.0378     0.0000 
   C  12    1.5869     2.0750     3.1698     0.5975     0.6000     0.0000 
   F  13    2.1636     2.0776     2.3970     2.1636     1.5863     2.0776 
   F  14    2.6150     2.7469     3.3358     2.1626     1.2000     1.8000 
   F  15    1.5878     1.5863     2.1600     1.5878     1.1985     1.5863 
   C  16    1.0378     0.6000     1.0375     1.7995     2.0750     2.1600 
   C  17    1.5829     1.0375     0.6000     2.6131     3.1698     3.1125 
   N  18    2.3970     1.7995     0.6010     3.3396     3.6457     3.7431 
  Cl  19    1.2000     1.7975     2.9960     0.5959     1.5826     1.0342 

              F  13      F  14      F  15      C  16      C  17      N  18
              ------------------------------------------------------------------
   F  13    0.0000 
   F  14    1.0375     0.0000 
   F  15    0.6000     1.1985     0.0000 
   C  16    1.5863     2.3970     1.1985     0.0000 
   C  17    2.7469     3.5955     2.3970     1.1985     0.0000 
   N  18    2.7474     3.7431     2.6131     1.5869     1.0398     0.0000 
  Cl  19    2.7457     2.7450     2.1596     2.1601     2.7461     3.5970 

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



ATOMIC CHARGES
   C   1    0.4186770021
   C   2    0.1576185284
   C   3    0.0745028635
   N   4   -0.2054353742
   N   5   -0.2196903226
   C   6    0.0422864439
   O   7   -0.4339626610
   C   8    0.2494682562
   C   9    0.1892715466
   C  10    0.0921411864
   C  11    0.0049199850
   C  12    0.0144213967
   F  13   -0.1658562589
   F  14   -0.1658562589
   F  15   -0.1658562589
   C  16    0.1583533524
   C  17    0.1395783696
   N  18   -0.1055203773
  Cl  19   -0.0790614192


BOND ANGLES
   3    1   13  Car   C3    F    119.944
   3    1   14  Car   C3    F    120.140
   3    1   15  Car   C3    F     60.056
  13    1   14    F   C3    F    119.917
  13    1   15    F   C3    F     59.887
  14    1   15    F   C3    F    179.804
   6    2    7  Car  Car   O3    119.944
   6    2   10  Car  Car  Car    119.944
   7    2   10   O3  Car  Car    120.113
   1    3    6   C3  Car  Car    119.944
   1    3   11   C3  Car  Car    120.140
   6    3   11  Car  Car  Car    119.917
   8    4   17  Car  Nar  Car    119.917
   9    5   16  Car  Nar  Car    119.917
   2    6    3  Car  Car  Car    119.944
   2    7    8  Car   O3  Car    119.917
   4    8    7  Nar  Car   O3    119.917
   4    8   16  Nar  Car  Car    119.944
   7    8   16   O3  Car  Car    120.140
  17    9   18  Car  Car  Npl    119.944
   5    9   17  Nar  Car  Car    120.140
   5    9   18  Nar  Car  Npl    119.917
   2   10   19  Car  Car   Cl    119.944
   2   10   12  Car  Car  Car    119.917
  12   10   19  Car  Car   Cl    120.140
   3   11   12  Car  Car  Car    120.140
  10   12   11  Car  Car  Car    120.140
   5   16    8  Nar  Car  Car    119.944
   4   17    9  Nar  Car  Car    120.140


TORSION ANGLES
   7    2    6    3    179.974
  10    2    6    3      0.026
   6    3    1   13      0.026
   6    3    1   14    179.974
   6    3    1   15      0.026
  11    3    1   13    179.974
  11    3    1   14      0.026
  11    3    1   15    179.974
  17    4    8    7    179.974
  17    4    8   16      0.026
   9    5   16    8      0.026
   2    6    3    1    179.974
   2    6    3   11      0.026
   8    7    2    6      0.026
   8    7    2   10    179.974
   4    8    7    2    179.974
  16    8    7    2      0.026
  18    9   17    4    179.974
   5    9   17    4      0.026
  19   10    2    6    179.974
  19   10    2    7      0.026
  12   10    2    6      0.026
  12   10    2    7    179.974
  12   11    3    1    179.974
  12   11    3    6      0.026
  10   12   11    3      0.026
   5   16    8    4      0.026
   5   16    8    7    179.974
   9   17    4    8      0.026
  11   12   10    2      0.026
  11   12   10   19    179.974
  17    9    5   16      0.026
  18    9    5   16    179.974