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Products Information


ID: 1701407873
Supplier:Focus Synthesis LLC.

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SMILES:C(=O)(N[C@@H]1CN(CC(F)F)CCC1)OCc1ccccc1	
FORMULA: C15H20F2N2O2
MASS: 298.3283
EXACT MASS: 298.1492843
INTERATOMIC DISTANCES

              C   1      N   2      N   3      O   4      O   5      C   6
              ------------------------------------------------------------------
   C   1    0.0000 
   N   2    2.2703     0.0000 
   N   3    0.8292     2.1813     0.0000 
   O   4    0.8241     1.8149     1.4356     0.0000 
   O   5    0.8301     3.0850     1.4345     1.4313     0.0000 
   C   6    2.7484     0.8222     2.8522     2.0942     3.5014     0.0000 
   C   7    1.4465     0.8252     1.4246     1.0953     2.2661     1.4276 
   C   8    1.3097     1.4297     0.8246     1.4601     2.0996     2.1802 
   C   9    3.5556     1.4224     3.5883     2.9186     4.3210     0.8245 
   C  10    1.4314     3.4623     2.1859     1.6534     0.8204     3.7112 
   F  11    4.3585     2.1629     4.3442     3.7332     5.1319     1.6394 
   F  12    3.9791     2.0851     4.1514     3.2460     4.6773     1.3053 
   C  13    2.7958     0.8225     2.4709     2.5120     3.6257     1.4272 
   C  14    2.1790     4.2791     2.8538     2.4715     1.4192     4.5210 
   C  15    2.7225     1.4338     2.1723     2.6901     3.5184     2.1884 
   C  16    2.0998     1.6568     1.4314     2.2771     2.8414     2.4791 
   C  17    2.4714     4.7127     2.9680     2.9709     1.6413     5.0642 
   C  18    2.8537     4.7738     3.5936     2.9681     2.1745     4.8929 
   C  19    3.5973     5.5903     4.2892     3.7790     2.8547     5.7219 
   C  20    3.3068     5.5440     3.7838     3.7871     2.4766     5.8756 
   C  21    3.7830     5.9311     4.3679     4.1244     2.9721     6.1623 
   H  22    3.7037     1.4335     3.5489     3.2071     4.5176     1.2968 

              C   7      C   8      C   9      C  10      F  11      F  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    0.8222     0.0000 
   C   9    2.1785     2.8521     0.0000 
   C  10    2.6947     2.7362     4.5324     0.0000 
   F  11    2.9573     3.5759     0.8149     5.3456     0.0000 
   F  12    2.7286     3.4832     0.8149     4.7541     0.9930     0.0000 
   C  13    1.4233     1.6463     1.6442     4.1135     2.1617     2.4423 
   C  14    3.5047     3.4868     5.3399     0.8181     6.1515     5.5311 
   C  15    1.6436     1.4190     2.4789     4.1371     2.9637     3.2746 
   C  16    1.4309     0.8282     2.9739     3.5308     3.5790     3.7131 
   C  17    3.9005     3.7121     5.8887     1.4224     6.7036     6.1585 
   C  18    4.0532     4.1564     5.6889     1.4223     6.4844     5.7684 
   C  19    4.8553     4.9070     6.5178     2.1801     7.3125     6.5879 
   C  20    4.7340     4.5409     6.6997     2.1856     7.5145     6.9395 
   C  21    5.1504     5.0717     6.9769     2.4710     7.7852     7.1251 
   H  22    2.2576     2.7422     0.8175     4.8602     0.9945     1.5773 

              C  13      C  14      C  15      C  16      C  17      C  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    4.9186     0.0000 
   C  15    0.8347     4.9016     0.0000 
   C  16    1.4314     4.2533     0.8139     0.0000 
   C  17    5.2666     0.8239     5.1224     4.3992     0.0000 
   C  18    5.4760     0.8292     5.5499     4.9531     1.4355     0.0000 
   C  19    6.2784     1.4355     6.3149     5.6842     1.6614     0.8291 
   C  20    6.1019     1.4372     5.9469     5.2122     0.8353     1.6633 
   C  21    6.5572     1.6529     6.4904     5.7966     1.4396     1.4312 
   H  22    1.2004     5.6782     1.9767     2.6317     6.1410     6.1194 

              C  19      C  20      C  21      H  22
              --------------------------------------------
   C  19    0.0000 
   C  20    1.4426     0.0000 
   C  21    0.8250     0.8352     0.0000 
   H  22    6.9450     6.9702     7.3308     0.0000 



ATOMIC CHARGES
   C   1    0.4214357277
   N   2   -0.2669439876
   N   3   -0.1690552445
   O   4   -0.2245524697
   O   5   -0.4285399581
   C   6    0.1353446301
   C   7    0.0942132058
   C   8    0.1146625542
   C   9    0.2613399226
   C  10    0.2367616976
   F  11   -0.2070952559
   F  12   -0.2070952559
   C  13    0.0723560103
   C  14    0.0213208470
   C  15    0.0191402205
   C  16    0.0246410764
   C  17   -0.0006876074
   C  18   -0.0006876074
   C  19   -0.0002074756
   C  20   -0.0002074756
   C  21   -0.0000171340
   H  22    0.1038735793


BOND ANGLES
   3    1    4  Nam   C2   O2    120.530
   3    1    5  Nam   C2   O3    119.654
   4    1    5   O2   C2   O3    119.816
   6    2    7   C3   N3   C3    120.122
   7    2   13   C3   N3   C3    119.483
   6    2   13   C3   N3   C3    120.395
   1    3    8   C2  Nam   C3    104.727
   1    5   10   C2   O3   C3    120.269
   2    6    9   N3   C3   C3    119.481
   2    7    8   N3   C3   C3    120.415
   3    8    7  Nam   C3   C3    119.780
   7    8   16   C3   C3   C3    120.219
   3    8   16  Nam   C3   C3    120.001
   6    9   11   C3   C3    F    179.386
   6    9   12   C3   C3    F    105.539
   6    9   22   C3   C3   HC    104.324
  11    9   12    F   C3    F     75.075
  11    9   22    F   C3   HC     75.062
  12    9   22    F   C3   HC    150.137
   5   10   14   O3   C3  Car    120.033
   2   13   15   N3   C3   C3    119.810
  10   14   17   C3  Car  Car    120.047
  10   14   18   C3  Car  Car    119.413
  17   14   18  Car  Car  Car    120.540
  13   15   16   C3   C3   C3    120.510
   8   16   15   C3   C3   C3    119.563
  14   17   20  Car  Car  Car    120.028
  14   18   19  Car  Car  Car    119.922
  18   19   21  Car  Car  Car    119.820
  17   20   21  Car  Car  Car    119.022
  19   21   20  Car  Car  Car    120.669


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


CHIRAL ATOMS
  17   20   21   19      0.026