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2,6-difluoro-N-(isoindolin-6-yl)benzamide
2,6-difluoro-N-(isoindolin-6-yl)benzamide
ID: BP-11884
Supplier:BroadPharm

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SMILES:C(=O)(c1c(F)cccc1F)Nc1cc2c(cc1)CNC2	
FORMULA: C15H12F2N2O
MASS: 274.2654
EXACT MASS: 274.0917695
INTERATOMIC DISTANCES

              C   1      C   2      N   3      N   4      C   5      O   6
              ------------------------------------------------------------------
   C   1    0.0000 
   C   2    0.6011     0.0000 
   N   3    0.6010     1.0417     0.0000 
   N   4    3.0150     3.5717     2.5508     0.0000 
   C   5    2.0791     2.6173     1.5869     0.9685     0.0000 
   O   6    0.5958     1.0362     1.0362     3.0145     2.1628     0.0000 
   C   7    1.0435     0.6042     1.2042     3.7211     2.7527     1.5879 
   C   8    1.0375     0.5974     1.5869     4.0486     3.1166     1.1964 
   C   9    1.0375     1.5870     0.5975     1.9853     1.0416     1.1964 
   C  10    1.5869     2.0792     1.0375     1.5616     0.6010     1.7974 
   C  11    2.1639     2.7514     1.7995     0.9685     0.6000     2.0791 
   C  12    1.7995     2.4006     1.5863     1.5616     1.0398     1.5877 
   C  13    1.1985     1.7996     1.0378     1.9853     1.2021     1.0375 
   C  14    2.6566     3.1729     2.1322     0.6001     0.6009     2.7633 
   F  15    1.1964     1.0341     1.7974     4.0483     3.1730     1.0375 
   F  16    1.2000     1.0399     1.0398     3.3541     2.4006     1.7958 
   C  17    2.7633     3.3508     2.3889     0.5967     0.9693     2.6566 
   C  18    1.8017     1.2006     2.1652     4.7148     3.7482     2.1630 
   C  19    1.5870     1.0375     2.0792     4.5977     3.6499     1.7975 
   C  20    1.5863     1.0377     1.7995     4.3071     3.3396     2.0740 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    1.0414     0.0000 
   C   9    1.8017     2.0750     0.0000 
   C  10    2.1652     2.6131     0.6010     0.0000 
   C  11    3.0038     3.1738     1.2021     1.0398     0.0000 
   C  12    2.7529     2.7474     1.0398     1.2000     0.6010     0.0000 
   C  13    2.1659     2.1600     0.6000     1.0398     1.0416     0.6010 
   C  14    3.2509     3.6923     1.6234     1.0975     0.9727     1.5409 
   F  15    1.5865     0.5958     2.1588     2.7460     3.1166     2.6136 
   F  16    0.5990     1.5863     1.5863     1.7995     2.7500     2.6150 
   C  17    3.5920     3.7698     1.7927     1.5380     0.5996     1.0979 
   C  18    1.0375     1.0435     2.7489     3.1747     3.9362     3.6012 
   C  19    1.2006     0.6011     2.6132     3.1167     3.7472     3.3397 
   C  20    0.5953     1.2000     2.3970     2.7474     3.5991     3.3389 

              C  13      C  14      F  15      F  16      C  17      C  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    1.7945     0.0000 
   F  15    2.0750     3.7698     0.0000 
   F  16    2.0776     2.8368     2.0740     0.0000 
   C  17    1.6229     0.9708     3.6923     3.3100     0.0000 
   C  18    3.0002     4.2690     1.5879     1.5862     4.5341     0.0000 
   C  19    2.7475     4.2099     1.0362     1.7996     4.3456     0.6042 
   C  20    2.7469     3.8240     1.7958     1.0375     4.1870     0.5990 

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



ATOMIC CHARGES
   C   1    0.2733683907
   C   2    0.1101321318
   N   3   -0.1753328336
   N   4   -0.2085334122
   C   5   -0.0061017478
   O   6   -0.2678518156
   C   7    0.1467137655
   C   8    0.1467137655
   C   9    0.0733921883
   C  10    0.0134676051
   C  11   -0.0073111588
   C  12   -0.0018063384
   C  13    0.0163101481
   C  14    0.1151412610
   F  15   -0.2039436507
   F  16   -0.2039436507
   C  17    0.1151005477
   C  18    0.0046129817
   C  19    0.0299359111
   C  20    0.0299359111


BOND ANGLES
   2    1    3  Car   C2  Nam    120.118
   2    1    6  Car   C2   O2    119.939
   3    1    6  Nam   C2   O2    119.944
   1    2    7   C2  Car  Car    119.939
   1    2    8   C2  Car  Car    119.917
   7    2    8  Car  Car  Car    120.145
   1    3    9   C2  Nam  Car    119.917
  14    4   17   C3   N3   C3    108.412
  10    5   11  Car  Car  Car    119.944
  10    5   14  Car  Car   C3    131.875
  11    5   14  Car  Car   C3    108.182
   2    7   16  Car  Car    F    119.591
   2    7   20  Car  Car  Car    119.795
  16    7   20    F  Car  Car    120.614
   2    8   15  Car  Car    F    120.145
   2    8   19  Car  Car  Car    119.917
  15    8   19    F  Car  Car    119.939
   3    9   10  Nam  Car  Car    119.917
   3    9   13  Nam  Car  Car    120.140
  10    9   13  Car  Car  Car    119.944
   5   10    9  Car  Car  Car    120.113
   5   11   17  Car  Car   C3    107.800
   5   11   12  Car  Car  Car    119.944
  12   11   17  Car  Car   C3    132.256
  11   12   13  Car  Car  Car    120.113
   9   13   12  Car  Car  Car    119.944
   4   14    5   N3   C3  Car    107.495
   4   17   11   N3   C3  Car    108.111
  19   18   20  Car  Car  Car    119.591
   8   19   18  Car  Car  Car    119.939
   7   20   18  Car  Car  Car    120.614


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