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Products Information


ID: 1701407864
Supplier:Focus Synthesis LLC.

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SMILES:C1(CCNCC1)(OCC(F)F)OCC(F)F.Cl	
FORMULA: C9H16ClF4NO2
MASS: 281.6755
EXACT MASS: 281.0805693
INTERATOMIC DISTANCES

              C   1      N   2      C   3      C   4      O   5      O   6
              ------------------------------------------------------------------
   C   1    0.0000 
   N   2    1.6417     0.0000 
   C   3    0.8228     1.4238     0.0000 
   C   4    0.8155     1.4321     1.4250     0.0000 
   O   5    0.8239     2.1848     1.6466     0.8250     0.0000 
   O   6    0.8321     2.1703     0.8125     1.6476     1.4334     0.0000 
   C   7    2.1880     3.5847     2.1744     2.9707     2.4745     1.4301 
   C   8    2.1815     3.5984     2.9673     2.1834     1.4275     2.4783 
   C   9    1.4290     2.9741     2.1748     1.6500     0.8250     1.6529 
   C  10    1.4306     2.9620     1.6375     2.1762     1.6476     0.8250 
   F  11    2.9759     4.2947     3.7766     2.8626     2.1842     3.3058 
   F  12    2.2838     3.3959     3.1066     1.9787     1.4610     2.8164 
   F  13    2.9855     4.2793     2.8556     3.7822     3.3050     2.1884 
   F  14    2.7448     4.2711     2.9013     3.4544     2.8114     2.1050 
  Cl  15    2.4401     2.3606     3.0131     1.6329     2.0627     3.2683 
   C  16    1.4235     0.8254     0.8208     1.6517     2.1824     1.6333 
   C  17    1.4218     0.8192     1.6436     0.8333     1.6583     2.1770 
   H  18    2.2868     3.3709     1.9654     3.1020     2.8076     1.4553 
   H  19    2.7337     4.2743     3.4426     2.9037     2.0950     2.8093 
   H  20    1.7115     1.5897     2.2071     0.9001     1.5486     2.5418 

              C   7      C   8      C   9      C  10      F  11      F  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    2.8542     0.0000 
   C   9    2.1787     0.8254     0.0000 
   C  10    0.8269     2.1802     1.4251     0.0000 
   F  11    3.5934     0.8275     1.6529     2.9741     0.0000 
   F  12    3.4949     0.8280     1.3178     2.7372     1.0026     0.0000 
   F  13    0.8305     3.5968     2.9756     1.6574     4.2876     4.2823 
   F  14    0.8297     2.7645     2.2812     1.3202     3.3824     3.5202 
  Cl  15    4.5119     2.7462     2.6888     3.6893     3.0399     2.0555 
   C  16    2.9589     3.5926     2.8523     2.4583     4.3666     3.5803 
   C  17    3.5917     2.9862     2.4833     2.8523     3.6136     2.6678 
   H  18    0.8249     3.4895     2.7312     1.3112     4.2737     4.0334 
   H  19    2.7598     0.8248     1.3100     2.2782     1.0020     1.5935 
   H  20    3.8670     2.6167     2.3151     3.0642     3.1181     2.1245 

              F  13      F  14     Cl  15      C  16      C  17      H  18
              ------------------------------------------------------------------
   F  13    0.0000 
   F  14    1.0045     0.0000 
  Cl  15    5.3393     4.8705     0.0000 
   C  16    3.5842     3.7106     2.9831     0.0000 
   C  17    4.3653     4.1655     1.5715     1.4251     0.0000 
   H  18    1.0052     1.5954     4.7230     2.6311     3.5659     0.0000 
   H  19    3.3820     2.4333     3.5704     4.1541     3.7289     3.5102 
   H  20    4.6814     4.3192     0.8250     2.1628     0.7745     3.9926 

              H  19      H  20
              ----------------------
   H  19    0.0000 
   H  20    3.4199     0.0000 



ATOMIC CHARGES
   C   1    0.1901965122
   N   2   -0.2177045165
   C   3    0.0750341348
   C   4    0.0750341348
   O   5   -0.3287608512
   O   6   -0.3287608512
   C   7    0.2738531240
   C   8    0.2738531240
   C   9    0.2066405976
   C  10    0.2066405976
   F  11   -0.2058893441
   F  12   -0.2058893441
   F  13   -0.2058893441
   F  14   -0.2058893441
  Cl  15   -0.1453996612
   C  16    0.0937158700
   C  17    0.0937158700
   H  18    0.1050498152
   H  19    0.1050498152
   H  20    0.1453996612


BOND ANGLES
   3    1    4   C3   C3   C3    120.866
   3    1    5   C3   C3   O3    178.707
   3    1    6   C3   C3   O3     58.809
   4    1    5   C3   C3   O3     60.426
   4    1    6   C3   C3   O3    179.675
   5    1    6   O3   C3   O3    119.899
  16    2   17   C3   N3   C3    120.113
   1    3   16   C3   C3   C3    120.001
   1    4   17   C3   C3   C3    119.141
   1    5    9   C3   O3   C3    120.138
   1    6   10   C3   O3   C3    119.387
  10    7   13   C3   C3    F    179.859
  10    7   14   C3   C3    F    105.676
  10    7   18   C3   C3   HC    105.077
  13    7   14    F   C3    F     74.466
  13    7   18    F   C3   HC     74.782
  14    7   18    F   C3   HC    149.247
   9    8   11   C3   C3    F    179.755
   9    8   12   C3   C3    F    105.697
   9    8   19   C3   C3   HC    105.088
  11    8   12    F   C3    F     74.548
  11    8   19    F   C3   HC     74.667
  12    8   19    F   C3   HC    149.215
   5    9    8   O3   C3   C3    119.744
   6   10    7   O3   C3   C3    119.923
   2   16    3   N3   C3   C3    119.742
   2   17    4   N3   C3   C3    120.137


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