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(3-fluorophenyl) cyclohexanecarboxylate
(3-fluorophenyl) cyclohexanecarboxylate ID: AN-36706
CAS:78322-89-1
Supplier:AN PharmaTech Co Ltd

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SMILES:Fc1cc(OC(=O)C2CCCCC2)ccc1	53401233
FORMULA: C13H15FO2
MASS: 222.2554
EXACT MASS: 222.1056079
INTERATOMIC DISTANCES

              F   1      O   2      O   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   F   1    0.0000 
   O   2    3.4641     0.0000 
   O   3    4.5826     1.7321     0.0000 
   C   4    5.1962     1.7321     1.7320     0.0000 
   C   5    6.0828     2.6458     2.0000     1.0000     0.0000 
   C   6    5.2915     2.0000     2.6458     1.0001     1.7321     0.0000 
   C   7    6.9282     3.4641     3.0000     1.7320     1.0000     2.0000 
   C   8    6.2450     3.0000     3.4641     1.7321     2.0000     1.0000 
   C   9    7.0000     3.6056     3.6055     2.0000     1.7320     1.7321 
   C  10    4.3589     1.0001     1.0000     1.0000     1.7320     1.7321 
   C  11    2.6457     1.0000     2.0000     2.6458     3.4641     3.0000 
   C  12    1.7320     1.7320     3.0000     3.4641     4.3589     3.6055 
   C  13    3.0000     1.7321     1.7320     3.0000     3.6055     3.6056 
   C  14    1.0000     2.6457     3.6056     4.3589     5.1962     4.5826 
   C  15    2.6458     2.6458     2.6457     4.0000     4.5826     4.5826 
   C  16    1.7320     3.0000     3.4641     4.5826     5.2915     5.0000 
   H  17    5.2330     1.8397     1.2347     0.6200     0.8743     1.6200 
   H  18    5.7470     2.4060     1.4332     1.0813     0.6200     2.0296 
   H  19    6.5339     3.1513     2.1944     1.5968     0.6200     2.3452 
   H  20    5.2294     2.1943     3.1512     1.5968     2.3451     0.6199 
   H  21    4.6716     1.4332     2.4059     1.0813     2.0295     0.6200 
   H  22    7.1640     3.7220     2.9561     2.0295     1.0812     2.5069 
   H  23    7.5396     4.0761     3.5889     2.3451     1.5967     2.5069 
   H  24    6.7558     3.5889     4.0761     2.3451     2.5068     1.5967 
   H  25    5.9981     2.9560     3.7220     2.0295     2.5068     1.0812 
   H  26    7.5915     4.1713     4.0024     2.5069     2.0296     2.3452 
   H  27    7.3136     4.0024     4.1713     2.5069     2.3451     2.0296 
   H  28    1.8397     1.8396     3.3533     3.5192     4.4726     3.4849 
   H  29    3.6200     1.8397     1.2347     2.7431     3.2069     3.4849 
   H  30    3.1408     3.1408     2.8292     4.3433     4.8212     5.0104 
   H  31    1.8396     3.6200     4.0131     5.1927     5.8809     5.6200 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    1.7321     0.0000 
   C   9    1.0000     1.0001     0.0000 
   C  10    2.6457     2.6458     3.0000     0.0000 
   C  11    4.3589     4.0000     4.5826     1.7321     0.0000 
   C  12    5.1962     4.5826     5.2915     2.6458     1.0000     0.0000 
   C  13    4.5826     4.5826     5.0000     2.0000     1.0001     1.7321 
   C  14    6.0828     5.5678     6.2450     3.4641     1.7320     1.0000 
   C  15    5.5678     5.5678     6.0000     3.0000     1.7321     2.0000 
   C  16    6.2450     6.0000     6.5574     3.6056     2.0000     1.7320 
   H  17    1.8397     2.2901     2.3716     0.8743     2.6009     3.5192 
   H  18    1.5967     2.5069     2.3451     1.4156     3.1022     4.0507 
   H  19    1.0812     2.5069     2.0295     2.1829     3.8918     4.8282 
   H  20    2.5068     1.0812     2.0295     2.1829     3.1671     3.6167 
   H  21    2.5068     1.5967     2.3451     1.4156     2.4267     2.9898 
   H  22    0.6200     2.3452     1.5968     2.8113     4.5429     5.4395 
   H  23    0.6200     2.0296     1.0813     3.2657     4.9780     5.8078 
   H  24    2.0295     0.6200     1.0813     3.2657     4.5875     5.1245 
   H  25    2.3451     0.6199     1.5968     2.8113     3.9399     4.3997 
   H  26    1.0813     1.5968     0.6200     3.4978     5.1332     5.8750 
   H  27    1.5967     1.0813     0.6200     3.4978     4.9969     5.6351 
   H  28    5.2330     4.4186     5.2100     2.8292     1.4157     0.6200 
   H  29    4.2029     4.4187     4.7206     1.7732     1.4158     2.2901 
   H  30    5.8193     5.9770     6.3328     3.3533     2.2901     2.6200 
   H  31    6.8428     6.6200     7.1725     4.2101     2.6200     2.2901 

              C  13      C  14      C  15      C  16      H  17      H  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    2.0000     0.0000 
   C  15    1.0000     1.7321     0.0000 
   C  16    1.7321     1.0000     1.0001     0.0000 
   H  17    2.7431     4.3318     3.7289     4.4187     0.0000 
   H  18    3.1102     4.8211     4.0630     4.8263     0.5870     0.0000 
   H  19    3.8982     5.6149     4.8385     5.6193     1.3135     0.7971 
   H  20    3.8982     4.6148     4.8385     5.1441     2.2128     2.6463 
   H  21    3.1102     3.9716     4.0630     4.4225     1.6309     2.1562 
   H  22    4.6339     6.2748     5.5908     6.3409     1.9444     1.5278 
   H  23    5.1957     6.7004     6.1774     6.8637     2.4530     2.1652 
   H  24    5.1957     6.1177     6.1774     6.5860     2.8867     3.0557 
   H  25    4.6339     5.3983     5.5908     5.9238     2.6367     2.9499 
   H  26    5.4895     6.8165     6.4873     7.0887     2.7884     2.6464 
   H  27    5.4895     6.6109     6.4873     6.9907     2.9379     2.9532 
   H  28    2.2901     1.4158     2.6200     2.2900     3.6793     4.2428 
   H  29    0.6200     2.6200     1.4158     2.2901     2.3800     2.6630 
   H  30    1.4158     2.2901     0.6200     1.4158     4.0000     4.2619 
   H  31    2.2901     1.4158     1.4158     0.6200     5.0104     5.3996 

              H  19      H  20      H  21      H  22      H  23      H  24
              ------------------------------------------------------------------
   H  19    0.0000 
   H  20    2.9532     0.0000 
   H  21    2.6463     0.7971     0.0000 
   H  22    0.7846     3.0556     2.9499     0.0000 
   H  23    1.5278     2.9499     3.0557     0.7971     0.0000 
   H  24    2.9499     1.5278     2.1652     2.6463     2.1562     0.0000 
   H  25    3.0556     0.7846     1.5278     2.9532     2.6463     0.7971 
   H  26    2.1562     2.6463     2.9532     1.5279     0.7848     1.5278 
   H  27    2.6463     2.1562     2.6464     2.1652     1.5278     0.7848 
   H  28    4.9904     3.3916     2.8665     5.5403     5.8293     4.9189 
   H  29    3.4290     3.8638     3.0670     4.1891     4.8032     5.0384 
   H  30    5.0067     5.3139     4.5254     5.7792     6.4155     6.5934 
   H  31    6.1883     5.7601     5.0419     6.9209     7.4604     7.2057 

              H  25      H  26      H  27      H  28      H  29      H  30
              ------------------------------------------------------------------
   H  25    0.0000 
   H  26    2.1652     0.0000 
   H  27    1.5279     0.7970     0.0000 
   H  28    4.1585     5.8132     5.4933     0.0000 
   H  29    4.5519     5.1669     5.2490     2.8059     0.0000 
   H  30    6.0473     6.7864     6.8492     3.2400     1.6200     0.0000 
   H  31    6.5409     7.6996     7.6094     2.8059     2.8059     1.6200 

              H  31
              -----------
   H  31    0.0000 



ATOMIC CHARGES
   F   1   -0.2053666394
   O   2   -0.4255505941
   O   3   -0.2501063745
   C   4    0.0568617805
   C   5   -0.0400942258
   C   6   -0.0400942258
   C   7   -0.0523051966
   C   8   -0.0523051966
   C   9   -0.0530156093
   C  10    0.3154472271
   C  11    0.1343574763
   C  12    0.0160006192
   C  13   -0.0190500869
   C  14    0.1268847391
   C  15   -0.0555734499
   C  16   -0.0262195438
   H  17    0.0413432536
   H  18    0.0273087755
   H  19    0.0273087755
   H  20    0.0273087755
   H  21    0.0273087755
   H  22    0.0265488469
   H  23    0.0265488469
   H  24    0.0265488469
   H  25    0.0265488469
   H  26    0.0265289200
   H  27    0.0265289200
   H  28    0.0683041273
   H  29    0.0654229567
   H  30    0.0619569011
   H  31    0.0646137325


BOND ANGLES
  10    2   11   C2   O3  Car    119.998
   5    4    6   C3   C3   C3    120.001
   5    4   10   C3   C3   C2    120.001
   5    4   17   C3   C3   HC     60.002
   6    4   10   C3   C3   C2    119.998
   6    4   17   C3   C3   HC    179.974
  10    4   17   C2   C3   HC     59.998
   4    5    7   C3   C3   C3    120.001
   4    5   18   C3   C3   HC     80.004
   4    5   19   C3   C3   HC    160.002
   7    5   18   C3   C3   HC    159.996
   7    5   19   C3   C3   HC     79.997
  18    5   19   HC   C3   HC     79.999
   4    6    8   C3   C3   C3    119.998
   4    6   20   C3   C3   HC    160.007
   4    6   21   C3   C3   HC     79.998
   8    6   20   C3   C3   HC     79.995
   8    6   21   C3   C3   HC    160.004
  20    6   21   HC   C3   HC     80.009
   5    7    9   C3   C3   C3    120.001
   5    7   22   C3   C3   HC     79.997
   5    7   23   C3   C3   HC    159.996
   9    7   22   C3   C3   HC    160.002
   9    7   23   C3   C3   HC     80.004
  22    7   23   HC   C3   HC     79.999
   6    8    9   C3   C3   C3    119.998
   6    8   24   C3   C3   HC    160.004
   6    8   25   C3   C3   HC     79.995
   9    8   24   C3   C3   HC     79.998
   9    8   25   C3   C3   HC    160.007
  24    8   25   HC   C3   HC     80.009
   7    9    8   C3   C3   C3    120.001
   7    9   26   C3   C3   HC     80.006
   7    9   27   C3   C3   HC    159.996
   8    9   26   C3   C3   HC    159.993
   8    9   27   C3   C3   HC     80.003
  26    9   27   HC   C3   HC     79.990
   2   10    3   O3   C2   O2    120.001
   2   10    4   O3   C2   C3    119.998
   3   10    4   O2   C2   C3    120.001
   2   11   12   O3  Car  Car    120.001
   2   11   13   O3  Car  Car    119.998
  12   11   13  Car  Car  Car    120.001
  11   12   14  Car  Car  Car    120.001
  11   12   28  Car  Car   HC    119.998
  14   12   28  Car  Car   HC    120.002
  11   13   15  Car  Car  Car    119.998
  11   13   29  Car  Car   HC    120.000
  15   13   29  Car  Car   HC    120.002
   1   14   12    F  Car  Car    120.001
   1   14   16    F  Car  Car    119.999
  12   14   16  Car  Car  Car    120.001
  13   15   16  Car  Car  Car    119.998
  13   15   30  Car  Car   HC    120.002
  16   15   30  Car  Car   HC    120.000
  14   16   15  Car  Car  Car    120.001
  14   16   31  Car  Car   HC    120.001
  15   16   31  Car  Car   HC    119.998


TORSION ANGLES
  11    2   10    3      0.026
  11    2   10    4    179.974
  10    2   11   12    179.974
  10    2   11   13      0.026
   6    4    5    7      0.026
   6    4    5   18    179.974
   6    4    5   19    179.974
  10    4    5    7    179.974
  10    4    5   18      0.026
  10    4    5   19      0.026
  17    4    5    7    179.974
  17    4    5   18      0.026
  17    4    5   19      0.026
   5    4    6    8      0.026
   5    4    6   20    179.974
   5    4    6   21    179.974
  10    4    6    8    179.974
  10    4    6   20      0.026
  10    4    6   21      0.026
  17    4    6    8    179.974
  17    4    6   20      0.026
  17    4    6   21      0.026
   5    4   10    2    179.974
   5    4   10    3      0.026
   6    4   10    2      0.026
   6    4   10    3    179.974
  17    4   10    2    179.974
  17    4   10    3      0.026
   4    5    7    9      0.026
   4    5    7   22    179.974
   4    5    7   23    179.974
  18    5    7    9    179.974
  18    5    7   22      0.026
  18    5    7   23      0.026
  19    5    7    9    179.974
  19    5    7   22      0.026
  19    5    7   23      0.026
   4    6    8    9      0.026
   4    6    8   24    179.974
   4    6    8   25    179.974
  20    6    8    9    179.974
  20    6    8   24      0.026
  20    6    8   25      0.026
  21    6    8    9    179.974
  21    6    8   24      0.026
  21    6    8   25      0.026
   5    7    9    8      0.026
   5    7    9   26    179.974
   5    7    9   27    179.974
  22    7    9    8    179.974
  22    7    9   26      0.026
  22    7    9   27      0.026
  23    7    9    8    179.974
  23    7    9   26      0.026
  23    7    9   27      0.026
   6    8    9    7      0.026
   6    8    9   26    179.974
   6    8    9   27    179.974
  24    8    9    7    179.974
  24    8    9   26      0.026
  24    8    9   27      0.026
  25    8    9    7    179.974
  25    8    9   26      0.026
  25    8    9   27      0.026
   2   11   12   14    179.974
   2   11   12   28      0.026
  13   11   12   14      0.026
  13   11   12   28    179.974
   2   11   13   15    179.974
   2   11   13   29      0.026
  12   11   13   15      0.026
  12   11   13   29    179.974
  11   12   14    1    179.974
  11   12   14   16      0.026
  28   12   14    1      0.026
  28   12   14   16    179.974
  11   13   15   16      0.026
  11   13   15   30    179.974
  29   13   15   16    179.974
  29   13   15   30      0.026
   1   14   16   15    179.974
   1   14   16   31      0.026
  12   14   16   15      0.026
  12   14   16   31    179.974
  13   15   16   14      0.026
  13   15   16   31    179.974
  30   15   16   14    179.974
  30   15   16   31      0.026