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1-(4-fluorophenyl)piperazin-2-one
1-(4-fluorophenyl)piperazin-2-one ID: AN-27376
CAS:780753-89-1
Supplier:AN PharmaTech Co Ltd

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SMILES:Fc1ccc(N2CCNCC2=O)cc1	19367118
FORMULA: C10H11FN2O
MASS: 194.2055
EXACT MASS: 194.0855412
INTERATOMIC DISTANCES

              F   1      O   2      N   3      N   4      C   5      C   6
              ------------------------------------------------------------------
   F   1    0.0000 
   O   2    4.3589     0.0000 
   N   3    4.0000     1.7320     0.0000 
   N   4    6.0000     2.6457     2.0000     0.0000 
   C   5    4.5826     2.6458     1.0001     1.7321     0.0000 
   C   6    5.5678     3.0000     1.7321     1.0001     1.0000     0.0000 
   C   7    5.5678     1.7320     1.7320     1.0000     2.0000     1.7321 
   C   8    4.5826     1.0000     1.0000     1.7320     1.7321     2.0000 
   C   9    3.0000     2.0000     1.0000     3.0000     1.7321     2.6458 
   C  10    2.6457     1.7320     1.7320     3.6055     2.6458     3.4641 
   C  11    2.6458     3.0000     1.7321     3.6056     2.0000     3.0000 
   C  12    1.7320     2.6457     2.6457     4.5826     3.4641     4.3589 
   C  13    1.7321     3.6056     2.6458     4.5826     3.0000     4.0000 
   C  14    1.0000     3.4641     3.0000     5.0000     3.6056     4.5826 
   H  15    4.0630     2.8113     1.0813     2.3451     0.6200     1.5967 
   H  16    4.8385     3.2657     1.5969     2.0296     0.6200     1.0812 
   H  17    5.5908     3.4977     2.0296     1.5969     1.0812     0.6200 
   H  18    6.1774     3.4977     2.3451     1.0813     1.5967     0.6200 
   H  19    6.1774     2.1829     2.3451     1.0812     2.5068     2.0295 
   H  20    5.5908     1.4155     2.0295     1.5968     2.5069     2.3452 
   H  21    6.6200     3.1407     2.6200     0.6200     2.2901     1.4158 
   H  22    3.1407     1.2347     1.8396     3.4849     2.8292     3.5192 
   H  23    3.1408     3.3533     1.8397     3.4849     1.7732     2.7431 
   H  24    1.8396     2.8292     3.1407     5.0104     4.0130     4.8708 
   H  25    1.8397     4.2100     3.1408     5.0104     3.3533     4.3433 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    1.0000     0.0000 
   C   9    2.6457     1.7320     0.0000 
   C  10    3.0000     2.0000     1.0000     0.0000 
   C  11    3.4641     2.6458     1.0001     1.7321     0.0000 
   C  12    4.0000     3.0000     1.7320     1.0000     2.0000     0.0000 
   C  13    4.3589     3.4641     1.7321     2.0000     1.0000     1.7321 
   C  14    4.5826     3.6055     2.0000     1.7320     1.7321     1.0000 
   H  15    2.5068     2.0295     1.4156     2.4059     1.4332     3.1022 
   H  16    2.5069     2.3452     2.1830     3.1513     2.1944     3.8918 
   H  17    2.3452     2.5069     2.8114     3.7220     2.9561     4.5429 
   H  18    2.0295     2.5068     3.2657     4.0761     3.5889     4.9779 
   H  19    0.6200     1.5967     3.2657     3.5889     4.0761     4.5875 
   H  20    0.6200     1.0812     2.8113     2.9561     3.7220     3.9399 
   H  21    1.4158     2.2901     3.6200     4.2100     4.2101     5.1927 
   H  22    2.7431     1.7732     1.4157     0.6200     2.2901     1.4158 
   H  23    3.5192     2.8292     1.4158     2.2901     0.6200     2.6200 
   H  24    4.3433     3.3533     2.2900     1.4158     2.6200     0.6200 
   H  25    4.8708     4.0130     2.2901     2.6200     1.4158     2.2901 

              C  13      C  14      H  15      H  16      H  17      H  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    1.0001     0.0000 
   H  15    2.4267     3.1102     0.0000 
   H  16    3.1671     3.8982     0.7971     0.0000 
   H  17    3.9399     4.6339     1.5278     0.7846     0.0000 
   H  18    4.5875     5.1957     2.1652     1.5278     0.7971     0.0000 
   H  19    4.9779     5.1957     3.0556     2.9499     2.6463     2.1561 
   H  20    4.5429     4.6339     2.9499     3.0557     2.9533     2.6463 
   H  21    5.1927     5.6200     2.9097     2.4960     1.9204     1.2046 
   H  22    2.6200     2.2900     2.7169     3.3947     3.8679     4.1067 
   H  23    1.4158     2.2901     1.1541     1.7992     2.5834     3.2887 
   H  24    2.2901     1.4157     3.6870     4.4691     5.0943     5.4857 
   H  25    0.6200     1.4158     2.7467     3.4185     4.2029     4.9034 

              H  19      H  20      H  21      H  22      H  23      H  24
              ------------------------------------------------------------------
   H  19    0.0000 
   H  20    0.7971     0.0000 
   H  21    1.2045     1.9203     0.0000 
   H  22    3.2887     2.5834     4.0601     0.0000 
   H  23    4.1067     3.8679     4.0601     2.8059     0.0000 
   H  24    4.9034     4.2029     5.6083     1.6200     3.2400     0.0000 
   H  25    5.4857     5.0943     5.6083     3.2400     1.6200     2.8059 

              H  25
              -----------
   H  25    0.0000 



ATOMIC CHARGES
   F   1   -0.2054868781
   O   2   -0.2738506998
   N   3   -0.2691531481
   N   4   -0.3066619240
   C   5    0.0323428419
   C   6    0.0125412786
   C   7    0.0737950487
   C   8    0.2336865997
   C   9    0.0365071313
   C  10   -0.0375607386
   C  11   -0.0375607386
   C  12   -0.0246946865
   C  13   -0.0246946865
   C  14    0.1235175070
   H  15    0.0481065324
   H  16    0.0481065324
   H  17    0.0439600629
   H  18    0.0439600629
   H  19    0.0519838111
   H  20    0.0519838111
   H  21    0.1224401689
   H  22    0.0636974301
   H  23    0.0636974301
   H  24    0.0646686255
   H  25    0.0646686255


BOND ANGLES
   5    3    8   C3  Nam   C2    120.001
   5    3    9   C3  Nam  Car    119.998
   8    3    9   C2  Nam  Car    120.001
   6    4    7   C3   N3   C3    120.001
   6    4   21   C3   N3   HC    119.998
   7    4   21   C3   N3   HC    120.001
   3    5    6  Nam   C3   C3    119.998
   3    5   15  Nam   C3   HC     79.998
   3    5   16  Nam   C3   HC    160.005
   6    5   15   C3   C3   HC    160.004
   6    5   16   C3   C3   HC     79.997
  15    5   16   HC   C3   HC     80.007
   4    6    5   N3   C3   C3    119.998
   4    6   17   N3   C3   HC    160.005
   4    6   18   N3   C3   HC     79.998
   5    6   17   C3   C3   HC     79.997
   5    6   18   C3   C3   HC    160.004
  17    6   18   HC   C3   HC     80.007
   4    7    8   N3   C3   C2    120.001
   4    7   19   N3   C3   HC     79.995
   4    7   20   N3   C3   HC    160.002
   8    7   19   C2   C3   HC    160.004
   8    7   20   C2   C3   HC     79.997
  19    7   20   HC   C3   HC     80.007
   2    8    3   O2   C2  Nam    119.999
   2    8    7   O2   C2   C3    120.001
   3    8    7  Nam   C2   C3    120.001
   3    9   10  Nam  Car  Car    120.001
   3    9   11  Nam  Car  Car    119.998
  10    9   11  Car  Car  Car    120.001
   9   10   12  Car  Car  Car    120.001
   9   10   22  Car  Car   HC    119.998
  12   10   22  Car  Car   HC    120.002
   9   11   13  Car  Car  Car    119.998
   9   11   23  Car  Car   HC    120.000
  13   11   23  Car  Car   HC    120.002
  10   12   14  Car  Car  Car    120.001
  10   12   24  Car  Car   HC    120.002
  14   12   24  Car  Car   HC    119.998
  11   13   14  Car  Car  Car    119.998
  11   13   25  Car  Car   HC    120.002
  14   13   25  Car  Car   HC    120.000
   1   14   12    F  Car  Car    120.001
   1   14   13    F  Car  Car    119.998
  12   14   13  Car  Car  Car    120.001


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