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4-(2-(2-(trifluoromethyl)-4-nitrophenoxy)ethyl)morpholine
4-(2-(2-(trifluoromethyl)-4-nitrophenoxy)ethyl)morpholine
ID: BP-11842
Supplier:BroadPharm

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SMILES:c1(ccc(c(c1)C(F)(F)F)OCCN1CCOCC1)[N+](=O)[O-]	
FORMULA: C13H15F3N2O4
MASS: 320.2644
EXACT MASS: 320.0983916
INTERATOMIC DISTANCES

              C   1      C   2      C   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   C   1    0.0000 
   C   2    0.6000     0.0000 
   C   3    1.0391     0.5999     0.0000 
   C   4    1.2000     1.0392     0.5999     0.0000 
   C   5    1.0392     1.2000     1.0391     0.6000     0.0000 
   C   6    0.6000     1.0392     1.1999     1.0392     0.6000     0.0000 
   O   7    1.8000     1.5875     1.0393     0.6000     1.0392     1.5874 
   C   8    2.1634     2.0785     1.5875     1.0393     1.2001     1.8000 
   C   9    2.7495     2.6154     2.0785     1.5875     1.8000     2.4000 
   N  10    3.1749     3.1177     2.6154     2.0785     2.1634     2.7496 
   C  11    3.7470     3.6496     3.1177     2.6154     2.7495     3.3406 
   C  12    4.2000     4.1569     3.6496     3.1177     3.1749     3.7470 
   O  13    4.1569     4.2000     3.7470     3.1749     3.1177     3.6497 
   C  14    3.6497     3.7470     3.3406     2.7496     2.6154     3.1177 
   C  15    3.1177     3.1749     2.7495     2.1634     2.0785     2.6154 
   N  16    0.5979     1.0375     1.5854     1.7979     1.5854     1.0374 
   O  17    1.0356     1.5839     2.0748     2.1599     1.7969     1.1969 
   O  18    1.0356     1.1969     1.7968     2.1598     2.0748     1.5839 
   C  19    1.5855     1.7980     1.5855     1.0375     0.5980     1.0375 
   F  20    1.5000     1.8948     1.8688     1.4336     0.8456     0.9014 
   F  21    2.1594     2.3959     2.1593     1.5836     1.1959     1.5836 
   F  22    1.8689     1.8947     1.5000     0.9014     0.8456     1.4336 

              O   7      C   8      C   9      N  10      C  11      C  12
              ------------------------------------------------------------------
   O   7    0.0000 
   C   8    0.5999     0.0000 
   C   9    1.0392     0.5999     0.0000 
   N  10    1.5874     1.0392     0.5999     0.0000 
   C  11    2.0784     1.5874     1.0392     0.5999     0.0000 
   C  12    2.6153     2.0784     1.5874     1.0392     0.5999     0.0000 
   O  13    2.7494     2.1633     1.7999     1.2000     1.0391     0.6000 
   C  14    2.3999     1.8000     1.5874     1.0392     1.1999     1.0392 
   C  15    1.7999     1.2000     1.0391     0.6000     1.0391     1.2000 
   N  16    2.3979     2.7475     3.3386     3.7450     4.3246     4.7604 
   O  17    2.7461     2.9969     3.5968     3.9316     4.5270     4.9085 
   O  18    2.7462     3.1714     3.7435     4.1964     4.7588     5.2271 
   C  19    1.1989     1.0393     1.5878     1.8010     2.4010     2.7508 
   F  20    1.7429     1.6372     2.1778     2.3378     2.9339     3.2265 
   F  21    1.5843     1.1980     1.5866     1.5883     2.1644     2.4021 
   F  22    0.7431     0.4414     1.0073     1.3180     1.9071     2.3323 

              O  13      C  14      C  15      N  16      O  17      O  18
              ------------------------------------------------------------------
   O  13    0.0000 
   C  14    0.6000     0.0000 
   C  15    1.0392     0.6000     0.0000 
   N  16    4.6843     4.1551     3.6478     0.0000 
   O  17    4.7600     4.1978     3.7445     0.5979     0.0000 
   O  18    5.1925     4.6825     4.1533     0.5979     1.0356     0.0000 
   C  19    2.6169     2.0802     1.5890     2.0749     2.1593     2.6099 
   F  20    3.0117     2.4347     2.0311     1.8498     1.7777     2.4348 
   F  21    2.1662     1.5906     1.2021     2.6099     2.6099     3.1674 
   F  22    2.3113     1.8553     1.2805     2.4296     2.6229     2.8999 

              C  19      F  20      F  21      F  22
              --------------------------------------------
   C  19    0.0000 
   F  20    0.5979     0.0000 
   F  21    0.5979     0.8456     0.0000 
   F  22    0.5979     1.1958     0.8456     0.0000 



ATOMIC CHARGES
   C   1    0.2902114235
   C   2    0.0783646515
   C   3    0.0431504950
   C   4    0.1428757524
   C   5    0.1113599687
   C   6    0.0821821370
   O   7   -0.4739986417
   C   8    0.2226383209
   C   9    0.1201541258
   N  10   -0.2652837210
   C  11    0.1047154125
   C  12    0.1594894943
   O  13   -0.3508133260
   C  14    0.1594894943
   C  15    0.1047154125
   N  16    0.0809096212
   O  17    0.0414809480
   O  18   -0.5760074259
   C  19    0.4215782545
   F  20   -0.1657374658
   F  21   -0.1657374658
   F  22   -0.1657374658


BOND ANGLES
   2    1    6  Car  Car  Car    120.001
   2    1   16  Car  Car  Ntr    120.004
   6    1   16  Car  Car  Ntr    119.995
   1    2    3  Car  Car  Car    119.992
   2    3    4  Car  Car  Car    120.015
   3    4    5  Car  Car  Car    119.992
   3    4    7  Car  Car   O3    120.020
   5    4    7  Car  Car   O3    119.988
   4    5    6  Car  Car  Car    120.001
   4    5   19  Car  Car   C3    119.999
   6    5   19  Car  Car   C3    120.000
   1    6    5  Car  Car  Car    119.999
   4    7    8  Car   O3   C3    120.020
   7    8    9   O3   C3   C3    120.015
   8    9   10   C3   C3   N3    120.015
  11   10   15   C3   N3   C3    119.992
   9   10   11   C3   N3   C3    120.015
   9   10   15   C3   N3   C3    119.992
  10   11   12   N3   C3   C3    120.015
  11   12   13   C3   C3   O3    119.992
  12   13   14   C3   O3   C3    120.001
  13   14   15   O3   C3   C3    119.999
  10   15   14   N3   C3   C3    120.001
   1   16   17  Car  Ntr   O2    120.004
   1   16   18  Car  Ntr   O-    120.000
  17   16   18   O2  Ntr   O-    119.996
   5   19   20  Car   C3    F     89.995
   5   19   21  Car   C3    F    179.974
   5   19   22  Car   C3    F     89.996
  20   19   21    F   C3    F     90.000
  20   19   22    F   C3    F    179.974
  21   19   22    F   C3    F     90.008


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