Sign In Join Free

Products Information

5-(4-(1,3-dioxan-2-yl)-3-fluorophenyl)-2-chloropyridine
5-(4-(1,3-dioxan-2-yl)-3-fluorophenyl)-2-chloropyridine
ID: BP-11793
Supplier:BroadPharm

Get a quote


SMILES:c1(c(cc(c2cnc(cc2)Cl)cc1)F)C1OCCCO1	
FORMULA: C15H13ClFNO2
MASS: 293.7206
EXACT MASS: 293.0618846
INTERATOMIC DISTANCES

              C   1      C   2      C   3      N   4      C   5      C   6
              ------------------------------------------------------------------
   C   1    0.0000 
   C   2    0.6000     0.0000 
   C   3    0.5975     1.0378     0.0000 
   N   4    2.7469     2.3970     3.3357     0.0000 
   C   5    0.6010     1.0398     1.0375     2.6126     0.0000 
   C   6    1.0398     0.6010     1.5863     1.7960     1.2000     0.0000 
   C   7    1.1985     1.0375     1.7960     1.5863     1.0378     0.5975 
   C   8    2.9980     2.7474     3.5955     0.6010     2.7469     2.1600 
   C   9    1.7995     1.5869     2.3970     1.0378     1.5863     1.0375 
   O  10    1.0375     1.1985     0.6010     3.5955     1.5869     1.7995 
   O  11    1.0378     1.5865     0.6000     3.7426     1.1985     2.0776 
   C  12    1.0375     1.1985     1.5829     2.0776     0.5975     1.0378 
   C  13    2.1629     1.7995     2.7469     0.5975     2.0776     1.1985 
   C  14    2.1600     2.0750     2.7435     1.2000     1.7960     1.5829 
   F  15    1.0378     0.5975     1.2000     2.7435     1.5863     1.0375 
   C  16    2.7474     2.6131     3.3358     1.0398     2.3970     2.0750 
  Cl  17    3.5934     3.3343     4.1909     1.0375     3.3331     2.7421 
   C  18    1.7996     2.1630     1.2021     4.5268     2.1640     2.7501 
   C  19    1.5863     2.0776     1.0398     4.3229     1.7995     2.6150 
   C  20    1.5870     1.7996     1.0417     4.1966     2.0792     2.4006 

              C   7      C   8      C   9      O  10      O  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    1.7995     0.0000 
   C   9    0.6010     1.1985     0.0000 
   O  10    2.1600     3.9308     2.7474     0.0000 
   O  11    2.1600     3.9304     2.7469     1.0398     0.0000 
   C  12    0.6000     2.1629     1.0398     2.0750     1.7960     0.0000 
   C  13    1.0398     1.0375     0.6000     2.9980     3.1726     1.5878 
   C  14    1.0375     1.0398     0.5975     3.1698     2.9945     1.1985 
   F  15    1.5829     3.1698     2.0750     1.0398     1.8000     1.7960 
   C  16    1.5869     0.6000     1.0375     3.7431     3.5955     1.7995 
  Cl  17    2.3949     0.5954     1.7939     4.5219     4.5209     2.7442 
   C  18    2.9981     4.7976     3.5991     1.0399     1.0417     2.7475 
   C  19    2.7469     4.5267     3.3389     1.2000     0.6010     2.3970 
   C  20    2.7475     4.5274     3.3397     0.6011     1.2021     2.6132 

              C  13      C  14      F  15      C  16     Cl  17      C  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    1.0378     0.0000 
   F  15    2.1600     2.6090     0.0000 
   C  16    1.1985     0.6010     3.1125     0.0000 
  Cl  17    1.5821     1.5831     3.7381     1.0341     0.0000 
   C  18    3.9337     3.9309     2.0797     4.5274     5.3930     0.0000 
   C  19    3.7454     3.5955     2.1636     4.1965     5.1183     0.6011 
   C  20    3.5991     3.7432     1.5891     4.3240     5.1195     0.6000 

              C  19      C  20
              ----------------------
   C  19    0.0000 
   C  20    1.0399     0.0000 



ATOMIC CHARGES
   C   1    0.0610386413
   C   2    0.1408133122
   C   3    0.2621580394
   N   4   -0.2324367330
   C   5    0.0028080784
   C   6    0.0295216759
   C   7    0.0037166049
   C   8    0.1383536463
   C   9    0.0193125272
   O  10   -0.3269894798
   O  11   -0.3269894798
   C  12    0.0000271146
   C  13    0.0997934229
   C  14    0.0039851241
   F  15   -0.2043402117
   C  16    0.0308034809
  Cl  17   -0.0613366440
   C  18    0.0643102044
   C  19    0.1477253379
   C  20    0.1477253379


BOND ANGLES
   2    1    3  Car  Car   C3    120.140
   2    1    5  Car  Car  Car    119.944
   3    1    5   C3  Car  Car    119.917
   1    2    6  Car  Car  Car    119.944
   1    2   15  Car  Car    F    120.140
   6    2   15  Car  Car    F    119.917
   1    3   10  Car   C3   O3    119.917
   1    3   11  Car   C3   O3    120.140
  10    3   11   O3   C3   O3    119.944
   8    4   13  Car  Nar  Car    119.917
   1    5   12  Car  Car  Car    119.917
   2    6    7  Car  Car  Car    119.917
   9    7   12  Car  Car  Car    119.944
   6    7   12  Car  Car  Car    120.140
   6    7    9  Car  Car  Car    119.917
  16    8   17  Car  Car   Cl    119.790
   4    8   16  Nar  Car  Car    119.944
   4    8   17  Nar  Car   Cl    120.266
   7    9   13  Car  Car  Car    119.944
   7    9   14  Car  Car  Car    119.917
  13    9   14  Car  Car  Car    120.140
   3   10   20   C3   O3   C3    120.118
   3   11   19   C3   O3   C3    119.944
   5   12    7  Car  Car  Car    120.140
   4   13    9  Nar  Car  Car    120.140
   9   14   16  Car  Car  Car    119.917
   8   16   14  Car  Car  Car    119.944
  19   18   20   C3   C3   C3    119.939
  11   19   18   O3   C3   C3    120.118
  10   20   18   O3   C3   C3    119.939


TORSION ANGLES
   6    2    1    3    179.974
   6    2    1    5      0.026
  15    2    1    3      0.026
  15    2    1    5    179.974
  10    3    1    2      0.026
  10    3    1    5    179.974
  11    3    1    2    179.974
  11    3    1    5      0.026
   8    4   13    9      0.026
  12    5    1    2      0.026
  12    5    1    3    179.974
   7    6    2    1      0.026
   7    6    2   15    179.974
   9    7   12    5    179.974
   6    7   12    5      0.026
  17    8   16   14    179.974
   4    8   16   14      0.026
  13    9    7   12    179.974
  13    9    7    6      0.026
  14    9    7   12      0.026
  14    9    7    6    179.974
  20   10    3    1    179.974
  20   10    3   11      0.026
  19   11    3    1    179.974
  19   11    3   10      0.026
   7   12    5    1      0.026
   4   13    9    7    179.974
   4   13    9   14      0.026
  16   14    9    7    179.974
  16   14    9   13      0.026
   8   16   14    9      0.026
  20   18   19   11      0.026
  18   19   11    3      0.026
  18   20   10    3      0.026
  19   18   20   10      0.026
   2    6    7   12      0.026
   2    6    7    9    179.974
  13    4    8   16      0.026
  13    4    8   17    179.974