Sign In Join Free

Products Information

3,5-Difluoro-4-methoxybenzylamine
3,5-Difluoro-4-methoxybenzylamine ID: API-28721
CAS:105969-16-2
Supplier:APIchem

Get a quote


SMILES:Fc1cc(CN)cc(F)c1OC	ChemMol.com
FORMULA: C8H9F2NO
MASS: 173.1600
EXACT MASS: 173.0652204
INTERATOMIC DISTANCES

              F   1      F   2      O   3      N   4      C   5      C   6
              ------------------------------------------------------------------
   F   1    0.0000 
   F   2    3.4641     0.0000 
   O   3    2.0000     2.0000     0.0000 
   N   4    4.3589     3.6055     4.5826     0.0000 
   C   5    2.6458     2.6457     3.0000     1.7320     0.0000 
   C   6    3.4641     3.4641     4.0000     1.0000     1.0000     0.0000 
   C   7    3.0000     1.7320     2.6457     2.0000     1.0000     1.7320 
   C   8    1.7320     3.0000     2.6458     2.6458     1.0001     1.7321 
   C   9    1.7321     1.7320     1.0000     3.6055     2.0000     3.0000 
   C  10    1.0000     2.6458     1.7321     3.4641     1.7321     2.6458 
   C  11    2.6458     1.0000     1.7320     3.0000     1.7320     2.6457 
   C  12    1.7320     3.0000     1.0001     5.2915     3.6056     4.5826 
   H  13    3.8917     4.0761     4.5875     1.0813     1.5967     0.6200 
   H  14    3.1021     3.7220     3.9399     1.5968     1.0812     0.6200 
   H  15    3.6200     1.8397     3.1407     1.7732     1.4157     1.8396 
   H  16    1.8397     3.6200     3.1408     2.8292     1.4158     1.8397 
   H  17    4.8708     4.2100     5.1927     0.6200     2.2901     1.4158 
   H  18    4.4726     3.2069     4.4186     0.6200     1.8396     1.4157 
   H  19    1.1121     3.0634     1.1767     4.9081     3.1880     4.1339 
   H  20    1.8397     3.6200     1.6200     5.7745     4.0601     5.0104 
   H  21    2.3520     3.0634     1.1766     5.7166     4.0750     5.0675 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    1.7321     0.0000 
   C   9    1.7320     1.7321     0.0000 
   C  10    2.0000     1.0000     1.0001     0.0000 
   C  11    1.0000     2.0000     1.0000     1.7321     0.0000 
   C  12    3.4641     3.0000     1.7321     2.0000     2.6458     0.0000 
   H  13    2.3451     2.1829     3.5889     3.1512     3.2657     5.1245 
   H  14    2.0295     1.4155     2.9561     2.4059     2.8113     4.3997 
   H  15    0.6200     2.2901     2.2900     2.6200     1.4158     4.0130 
   H  16    2.2901     0.6200     2.2901     1.4158     2.6200     3.3533 
   H  17    2.6200     3.1408     4.2100     4.0131     3.6200     5.8809 
   H  18    1.7732     2.8292     3.4849     3.5192     2.7431     5.2100 
   H  19    3.1995     2.4825     1.5201     1.4956     2.5121     0.6200 
   H  20    4.0130     3.3533     2.2901     2.3716     3.2380     0.6200 
   H  21    3.8121     3.5505     2.1114     2.5558     2.9083     0.6200 

              H  13      H  14      H  15      H  16      H  17      H  18
              ------------------------------------------------------------------
   H  13    0.0000 
   H  14    0.7971     0.0000 
   H  15    2.3980     2.2859     0.0000 
   H  16    2.1355     1.3414     2.8059     0.0000 
   H  17    1.2046     1.9203     2.3716     3.2380     0.0000 
   H  18    1.6620     2.0354     1.3800     3.1269     1.0739     0.0000 
   H  19    4.6468     3.8967     3.7870     2.7824     5.4780     4.8887 
   H  20    5.5225     4.7686     4.5801     3.6200     6.3493     5.7335 
   H  21    5.6300     4.9295     4.3170     3.9390     6.3190     5.5819 

              H  19      H  20      H  21
              ---------------------------------
   H  19    0.0000 
   H  20    0.8768     0.0000 
   H  21    1.2399     0.8768     0.0000 



ATOMIC CHARGES
   F   1   -0.2015465925
   F   2   -0.2015465925
   O   3   -0.4895767195
   N   4   -0.3261018099
   C   5   -0.0281355917
   C   6    0.0187217312
   C   7   -0.0182286837
   C   8   -0.0182286837
   C   9    0.1903094309
   C  10    0.1679499012
   C  11    0.1679499012
   C  12    0.0790510985
   H  13    0.0471294245
   H  14    0.0471294245
   H  15    0.0650481963
   H  16    0.0650481963
   H  17    0.1185187821
   H  18    0.1185187821
   H  19    0.0659966015
   H  20    0.0659966015
   H  21    0.0659966015


BOND ANGLES
   9    3   12  Car   O3   C3    119.998
   6    4   17   C3   N3   HC    120.001
   6    4   18   C3   N3   HC    119.998
  17    4   18   HC   N3   HC    120.002
   6    5    7   C3  Car  Car    120.001
   6    5    8   C3  Car  Car    119.998
   7    5    8  Car  Car  Car    120.001
   4    6    5   N3   C3  Car    120.001
   4    6   13   N3   C3   HC     80.004
   4    6   14   N3   C3   HC    160.002
   5    6   13  Car   C3   HC    159.996
   5    6   14  Car   C3   HC     79.997
  13    6   14   HC   C3   HC     79.999
   5    7   11  Car  Car  Car    120.001
   5    7   15  Car  Car   HC    119.998
  11    7   15  Car  Car   HC    120.002
   5    8   10  Car  Car  Car    119.998
   5    8   16  Car  Car   HC    120.000
  10    8   16  Car  Car   HC    120.002
   3    9   10   O3  Car  Car    119.998
   3    9   11   O3  Car  Car    120.001
  10    9   11  Car  Car  Car    120.001
   1   10    8    F  Car  Car    120.001
   1   10    9    F  Car  Car    120.001
   8   10    9  Car  Car  Car    119.998
   2   11    7    F  Car  Car    120.001
   2   11    9    F  Car  Car    119.999
   7   11    9  Car  Car  Car    120.001
   3   12   19   O3   C3   HC     90.004
   3   12   20   O3   C3   HC    179.974
   3   12   21   O3   C3   HC     89.996
  19   12   20   HC   C3   HC     90.000
  19   12   21   HC   C3   HC    179.974
  20   12   21   HC   C3   HC     90.000


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