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3,4-difluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-((2R,6R)-2,6-dimethylmorpholino)benzaldehyde
3,4-difluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-((2R,6R)-2,6-dimethylmorpholino)benzaldehyde
ID: BP-11969
Supplier:BroadPharm

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SMILES:c1(c(c(c(c(c1)C=O)N1C[C@H](O[C@@H](C1)C)C)F)F)B1OC(C(O1)(C)C)(C)C	
FORMULA: C19H26BF2NO4
MASS: 381.2218
EXACT MASS: 381.1922952
INTERATOMIC DISTANCES

              C   1      C   2      C   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   C   1    0.0000 
   C   2    0.6000     0.0000 
   C   3    1.0392     0.6000     0.0000 
   C   4    1.2000     1.0392     0.6000     0.0000 
   C   5    1.0392     1.2000     1.0392     0.6000     0.0000 
   C   6    0.6000     1.0392     1.2000     1.0392     0.6000     0.0000 
   N   7    1.7979     1.5855     1.0374     0.5979     1.0374     1.5855 
   C   8    2.1613     1.7979     1.1979     1.0374     1.5858     2.0766 
   C   9    2.7475     2.3979     1.7979     1.5855     2.0766     2.6134 
   O  10    2.9979     2.7475     2.1613     1.7979     2.1613     2.7475 
   C  11    2.7475     2.6134     2.0766     1.5855     1.7979     2.3979 
   C  12    2.1613     2.0766     1.5858     1.0374     1.1979     1.7979 
   B  13    0.5979     1.0374     1.5855     1.7979     1.5855     1.0374 
   F  14    1.5855     1.0375     0.5979     1.0374     1.5854     1.7979 
   F  15    1.0374     0.5979     1.0374     1.5854     1.7979     1.5854 
   O  16    1.0674     1.6044     2.1059     2.2047     1.8509     1.2511 
   C  17    1.5505     1.9971     2.5562     2.7377     2.4311     1.8344 
   C  18    1.5505     1.8344     2.4311     2.7377     2.5562     1.9971 
   O  19    1.0674     1.2511     1.8509     2.2047     2.1059     1.6044 
   C  20    3.2618     3.1791     2.6608     2.1414     2.2623     2.8539 
   C  21    2.1081     2.5853     3.1320     3.2704     2.9079     2.3087 
   C  22    1.8932     2.4216     2.9319     3.0080     2.6015     2.0090 
   C  23    2.1081     2.3087     2.9079     3.2704     3.1320     2.5853 
   C  24    1.4707     1.5505     2.1423     2.5562     2.5086     2.0267 
   C  25    3.1729     2.7475     2.1613     2.0766     2.6136     3.1159 
   C  26    1.5899     1.8020     1.5887     1.0400     0.6020     1.0419 
   O  27    1.8732     1.8991     1.5041     0.9055     0.8497     1.4376 

              N   7      C   8      C   9      O  10      C  11      C  12
              ------------------------------------------------------------------
   N   7    0.0000 
   C   8    0.6000     0.0000 
   C   9    1.0392     0.6000     0.0000 
   O  10    1.2000     1.0392     0.6000     0.0000 
   C  11    1.0392     1.2000     1.0392     0.6000     0.0000 
   C  12    0.6000     1.0392     1.2000     1.0392     0.6000     0.0000 
   B  13    2.3958     2.7454     3.3365     3.5958     3.3365     2.7454 
   F  14    1.1979     1.0374     1.5858     2.0766     2.1612     1.7979 
   F  15    2.0748     2.1598     2.7461     3.1713     3.1140     2.6117 
   O  16    2.7910     3.2099     3.7844     3.9782     3.6487     3.0487 
   C  17    3.3326     3.7107     4.2980     4.5290     4.2248     3.6258 
   C  18    3.3326     3.6258     4.2248     4.5290     4.2980     3.7107 
   O  19    2.7910     3.0487     3.6487     3.9782     3.7844     3.2099 
   C  20    1.6263     1.7863     1.5238     0.9520     0.6001     1.1087 
   C  21    3.8582     4.2666     4.8464     5.0450     4.7046     4.1049 
   C  22    3.5840     4.0254     4.5927     4.7564     4.3892     3.7915 
   C  23    3.8582     4.1049     4.7046     5.0450     4.8464     4.2666 
   C  24    3.1284     3.3326     3.9306     4.2980     4.1416     3.5791 
   C  25    1.5874     1.0392     0.6000     1.0392     1.5874     1.8000 
   C  26    1.1983     1.7983     2.1606     2.0748     1.5833     1.0356 
   O  27    0.7450     1.3159     1.5952     1.4769     1.0023     0.4376 

              B  13      F  14      F  15      O  16      C  17      C  18
              ------------------------------------------------------------------
   B  13    0.0000 
   F  14    2.0749     0.0000 
   F  15    1.1979     1.1979     0.0000 
   O  16    0.6000     2.6343     1.7957     0.0000 
   C  17    0.9708     3.0312     2.0263     0.6000     0.0000 
   C  18    0.9708     2.8184     1.6915     0.9708     0.6000     0.0000 
   O  19    0.6000     2.2193     1.1002     0.9708     0.9708     0.6000 
   C  20    3.8380     2.7612     3.6969     4.0985     4.6878     4.8071 
   C  21    1.5505     3.6217     2.6222     1.0673     0.5979     1.0673 
   C  22    1.3918     3.4559     2.5474     0.8260     0.6000     1.1898 
   C  23    1.5505     3.2271     2.0428     1.5504     1.0673     0.5979 
   C  24    1.0297     2.4300     1.2416     1.3328     1.1591     0.6000 
   C  25    3.7430     1.7989     2.9968     4.2326     4.7134     4.5792 
   C  26    2.0793     2.0774     2.3998     2.2235     2.8225     3.0356 
   O  27    2.4338     1.8533     2.4736     2.6832     3.2715     3.4047 

              O  19      C  20      C  21      C  22      C  23      C  24
              ------------------------------------------------------------------
   O  19    0.0000 
   C  20    4.3163     0.0000 
   C  21    1.5504     5.1354     0.0000 
   C  22    1.5460     4.7991     0.3999     0.0000 
   C  23    1.0673     5.3696     1.3028     1.5658     0.0000 
   C  24    0.4300     4.6878     1.6667     1.7591     0.8015     0.0000 
   C  25    3.9871     1.9870     5.2807     5.0529     5.0178     4.2248 
   C  26    2.6388     1.9220     3.2310     2.8836     3.6261     3.0550 
   O  27    2.9391     1.4164     3.7264     3.3997     3.9770     3.3299 

              C  25      C  26      O  27
              ---------------------------------
   C  25    0.0000 
   C  26    2.7470     0.0000 
   O  27    2.1911     0.5979     0.0000 



ATOMIC CHARGES
   C   1    0.0000000000
   C   2    0.0000000000
   C   3    0.0000000000
   C   4    0.0000000000
   C   5    0.0000000000
   C   6    0.0000000000
   N   7    0.0000000000
   C   8    0.0000000000
   C   9    0.0000000000
   O  10    0.0000000000
   C  11    0.0000000000
   C  12    0.0000000000
   B  13    0.0000000000
   F  14    0.0000000000
   F  15    0.0000000000
   O  16    0.0000000000
   C  17    0.0000000000
   C  18    0.0000000000
   O  19    0.0000000000
   C  20    0.0000000000
   C  21    0.0000000000
   C  22    0.0000000000
   C  23    0.0000000000
   C  24    0.0000000000
   C  25    0.0000000000
   C  26    0.0000000000
   O  27    0.0000000000


BOND ANGLES
   6    1   13  Car  Car   B2    120.001
   2    1    6  Car  Car  Car    119.999
   2    1   13  Car  Car   B2    120.001
   1    2   15  Car  Car    F    120.004
   3    2   15  Car  Car    F    119.996
   1    2    3  Car  Car  Car    120.001
   4    3   14  Car  Car    F    119.995
   2    3    4  Car  Car  Car    120.001
   2    3   14  Car  Car    F    120.004
   3    4    5  Car  Car  Car    119.999
   3    4    7  Car  Car  Npl    120.001
   5    4    7  Car  Car  Npl    120.001
   4    5    6  Car  Car  Car    120.001
   4    5   26  Car  Car   C2    119.822
   6    5   26  Car  Car   C2    120.177
   1    6    5  Car  Car  Car    120.001
   4    7    8  Car  Npl   C3    120.001
   4    7   12  Car  Npl   C3    120.001
   8    7   12   C3  Npl   C3    119.999
   7    8    9  Npl   C3   C3    120.001
   8    9   10   C3   C3   O3    120.001
   8    9   25   C3   C3   C3    120.001
  10    9   25   O3   C3   C3    119.999
   9   10   11   C3   O3   C3    119.999
  10   11   12   O3   C3   C3    120.001
  10   11   20   O3   C3   C3    104.999
  12   11   20   C3   C3   C3    135.000
   7   12   11  Npl   C3   C3    120.001
   1   13   16  Car   B2   O3    126.003
   1   13   19  Car   B2   O3    126.003
  16   13   19   O3   B2   O3    107.994
  13   16   17   B2   O3   C3    108.003
  16   17   18   O3   C3   C3    108.000
  16   17   21   O3   C3   C3    126.002
  16   17   22   O3   C3   C3     87.000
  18   17   21   C3   C3   C3    125.998
  18   17   22   C3   C3   C3    165.000
  21   17   22   C3   C3   C3     39.003
  17   18   19   C3   C3   O3    108.000
  17   18   23   C3   C3   C3    125.998
  17   18   24   C3   C3   C3    149.999
  19   18   23   O3   C3   C3    126.002
  19   18   24   O3   C3   C3     41.999
  23   18   24   C3   C3   C3     84.003
  13   19   18   B2   O3   C3    108.003
   5   26   27  Car   C2   O2     90.173


TORSION ANGLES
  14    3    4    5    179.974
  14    3    4    7      0.026
   2    3    4    5      0.026
   2    3    4    7    179.974
   3    4    5    6      0.026
   3    4    5   26    179.974
   7    4    5    6    179.974
   7    4    5   26      0.026
   4    5    6    1      0.026
  26    5    6    1    179.974
   5    6    1   13    179.974
   5    6    1    2      0.026
   4    5   26   27      0.026
   6    5   26   27    179.974
   3    4    7    8      0.026
   3    4    7   12    179.974
   5    4    7    8    179.974
   5    4    7   12      0.026
   4    7    8    9    179.974
  12    7    8    9      0.026
   7    8    9   10      0.026
   7    8    9   25    179.974
   8    9   10   11      0.026
  25    9   10   11    179.974
   9   10   11   12      0.026
   9   10   11   20    179.974
  10   11   12    7      0.026
  20   11   12    7    179.974
  11   12    7    4    179.974
  11   12    7    8      0.026
   6    1   13   16      0.026
   6    1   13   19    179.974
   2    1   13   16    179.974
   2    1   13   19      0.026
   1   13   16   17    179.974
  19   13   16   17      0.026
  13   16   17   18      0.026
  13   16   17   21    179.974
  13   16   17   22    179.974
  16   17   18   19      0.026
  16   17   18   23    179.974
  16   17   18   24      0.026
  21   17   18   19    179.974
  21   17   18   23      0.026
  21   17   18   24    179.974
  22   17   18   19    179.974
  22   17   18   23      0.026
  22   17   18   24    179.974
  17   18   19   13      0.026
  23   18   19   13    179.974
  24   18   19   13    179.974
  18   19   13    1    179.974
  18   19   13   16      0.026
   6    1    2   15    179.974
   6    1    2    3      0.026
  13    1    2   15      0.026
  13    1    2    3    179.974
  15    2    3    4    179.974
  15    2    3   14      0.026
   1    2    3    4      0.026
   1    2    3   14    179.974


CHIRAL ATOMS
   1    2    3   14    179.974
   1    2    3   14    179.974