Sign In Join Free

Products Information

4,4,4-Trifluoro-1-(3-oxo-3,4-dihydr
4,4,4-Trifluoro-1-(3-oxo-3,4-dihydr
ID: BP-11938
Supplier:BroadPharm

Get a quote


SMILES:C(C(=O)CC(=O)c1cc2NC(=O)COc2cc1)(F)(F)F	
FORMULA: C12H8F3NO4
MASS: 287.1914
EXACT MASS: 287.0405424
INTERATOMIC DISTANCES

              C   1      N   2      C   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   C   1    0.0000 
   N   2    3.6499     0.0000 
   C   3    3.1166     0.6011     0.0000 
   C   4    0.5974     3.1209     2.6173     0.0000 
   C   5    1.0375     2.6173     2.0791     0.6011     0.0000 
   C   6    1.5869     2.0792     1.5869     1.0417     0.6010     0.0000 
   C   7    4.1541     0.5974     1.0375     3.6499     3.1166     2.6131 
   O   8    3.7472     1.2000     1.0399     3.3437     2.7514     2.4006 
   C   9    2.0791     1.5870     1.0375     1.5910     1.0416     0.6010 
   C  10    2.6131     1.0417     0.6010     2.0792     1.5869     1.0375 
   C  11    3.1738     1.0399     0.6000     2.7514     2.1639     1.7995 
   O  12    1.0377     3.1781     2.7514     0.6000     1.0399     1.2021 
   O  13    1.7995     2.1640     1.7995     1.2021     1.0398     0.6000 
   O  14    4.6846     1.0375     1.5870     4.1584     3.6499     3.1167 
   C  15    2.1639     1.7996     1.1985     1.8032     1.2021     1.0398 
   C  16    4.1972     1.0377     1.1985     3.7472     3.1738     2.7474 
   C  17    2.7474     1.5891     1.0398     2.4006     1.7995     1.5863 
   F  18    0.6000     3.7472     3.1738     1.0377     1.1985     1.7995 
   F  19    0.5975     4.1542     3.6457     1.0333     1.5829     2.0750 
   F  20    0.5981     3.2924     2.7243     0.7266     0.7431     1.3431 

              C   7      O   8      C   9      C  10      C  11      O  12
              ------------------------------------------------------------------
   C   7    0.0000 
   O   8    1.0377     0.0000 
   C   9    2.0750     1.7996     0.0000 
   C  10    1.5869     1.5891     0.5975     0.0000 
   C  11    1.1985     0.6011     1.1985     1.0398     0.0000 
   O  12    3.7472     3.6028     1.8032     2.1640     3.0017     0.0000 
   O  13    2.7474     2.7501     1.0398     1.1985     2.1629     1.0417 
   O  14    0.6011     1.5863     2.6132     2.0792     1.7996     4.2015 
   C  15    2.1600     1.5870     0.6000     1.0378     1.0375     2.1660 
   C  16    0.6000     0.5974     2.1600     1.7995     1.0375     3.9346 
   C  17    1.7995     1.0417     1.0378     1.2000     0.6010     2.7501 
   F  18    4.1972     3.6499     2.1639     2.7474     3.1166     1.5865 
   F  19    4.6804     4.3240     2.6131     3.1125     3.7431     1.1949 
   F  20    3.7528     3.2480     1.7068     2.2873     2.6976     1.3240 

              O  13      O  14      C  15      C  16      C  17      F  18
              ------------------------------------------------------------------
   O  13    0.0000 
   O  14    3.1739     0.0000 
   C  15    1.5878     2.7475     0.0000 
   C  16    2.9980     1.0399     2.0750     0.0000 
   C  17    2.0776     2.4006     0.5975     1.5869     0.0000 
   F  18    2.1629     4.7608     2.0791     4.1541     2.6131     0.0000 
   F  19    2.1600     5.1917     2.7474     4.7567     3.3358     1.0378 
   F  20    1.7404     4.3107     1.6638     3.7334     2.2231     0.4612 

              F  19      F  20
              ----------------------
   F  19    0.0000 
   F  20    1.1859     0.0000 



ATOMIC CHARGES
   C   1    0.4517471060
   N   2   -0.1729882557
   C   3    0.1074000843
   C   4    0.2517748073
   C   5    0.1422644273
   C   6    0.1807913992
   C   7    0.2901611353
   O   8   -0.4642301208
   C   9    0.0366386833
   C  10    0.0225304843
   C  11    0.1544417128
   O  12   -0.2868011035
   O  13   -0.2908737049
   O  14   -0.2689195396
   C  15    0.0060522303
   C  16    0.2915447760
   C  17    0.0383591744
   F  18   -0.1632977654
   F  19   -0.1632977654
   F  20   -0.1632977654


BOND ANGLES
   4    1   18   C2   C3    F    120.145
   4    1   19   C2   C3    F    119.716
   4    1   20   C2   C3    F     74.860
  18    1   19    F   C3    F    120.140
  18    1   20    F   C3    F     45.285
  19    1   20    F   C3    F    165.424
   3    2    7  Car  Nam   C2    119.917
   2    3   10  Nam  Car  Car    120.118
   2    3   11  Nam  Car  Car    119.939
  10    3   11  Car  Car  Car    119.944
   1    4    5   C3   C2   C3    119.917
   1    4   12   C3   C2   O2    120.145
   5    4   12   C3   C2   O2    119.939
   4    5    6   C2   C3   C2    120.118
   5    6    9   C3   C2  Car    120.113
   5    6   13   C3   C2   O2    119.944
   9    6   13  Car   C2   O2    119.944
   2    7   14  Nam   C2   O2    119.917
   2    7   16  Nam   C2   C3    120.145
  14    7   16   O2   C2   C3    119.939
  11    8   16  Car   O3   C3    119.917
   6    9   10   C2  Car  Car    119.917
   6    9   15   C2  Car  Car    119.944
  10    9   15  Car  Car  Car    120.140
   3   10    9  Car  Car  Car    119.917
   3   11    8  Car  Car   O3    119.939
   8   11   17   O3  Car  Car    120.118
   3   11   17  Car  Car  Car    119.944
   9   15   17  Car  Car  Car    120.140
   7   16    8   C2   C3   O3    120.145
  11   17   15  Car  Car  Car    119.917


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