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1-Methyl-3-trifluoromethyl-5-tributylstannylpyrazole
1-Methyl-3-trifluoromethyl-5-tributylstannylpyrazole ID: AC-4623
CAS:191606-78-7
Supplier:Hangzhou APIChem Technology Co., Limited

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SMILES:c1c(nn(c1[Sn](CCCC)(CCCC)CCCC)C)C(F)(F)F	
FORMULA: C17H31F3N2Sn
MASS: 439.1376
EXACT MASS: 440.1461277
INTERATOMIC DISTANCES

              C   1      C   2      N   3      N   4      C   5      C   6
              ------------------------------------------------------------------
   C   1    0.0000 
   C   2    0.8250     0.0000 
   N   3    1.3361     0.8252     0.0000 
   N   4    1.3362     1.3362     0.8276     0.0000 
   C   5    0.8239     1.3327     1.3344     0.8242     0.0000 
   C   6    1.4697     0.8250     1.4699     2.1362     2.1326     0.0000 
   F   7    1.7223     1.4290     2.2082     2.7499     2.5230     0.8250 
   F   8    2.2080     1.4289     1.7224     2.5268     2.7466     0.8250 
   F   9    2.2020     1.6423     2.2545     2.9535     2.9254     0.8196 
   C  10    2.1359     2.1364     1.4732     0.8250     1.4701     2.9061 
  Sn  11    1.4680     2.1324     2.1343     1.4683     0.8250     2.9015 
   C  12    2.2064     2.7467     2.5249     1.7205     1.4289     3.5581 
   C  13    1.7203     2.5224     2.7481     2.2068     1.4289     3.1764 
   C  14    2.2271     2.9449     2.9576     2.2500     1.6543     3.6895 
   C  15    2.4710     2.7876     2.3282     1.5126     1.6500     3.6098 
   C  16    3.2957     3.5791     3.0467     2.2659     2.4750     4.3948 
   C  17    3.7604     3.8830     3.2202     2.5503     2.9746     4.6612 
   C  18    1.5126     2.3255     2.7882     2.4713     1.6500     2.8090 
   C  19    2.2659     3.0439     3.5795     3.2960     2.4750     3.4064 
   C  20    2.5504     3.2175     3.8829     3.7607     2.9746     3.3831 
   C  21    2.9011     3.5318     3.3769     2.5812     2.1991     4.3222 
   C  22    3.6402     4.3151     4.1972     3.4056     2.9876     5.0883 
   C  23    4.3300     4.9460     4.7238     3.9038     3.6148     5.7447 

              F   7      F   8      F   9      C  10     Sn  11      C  12
              ------------------------------------------------------------------
   F   7    0.0000 
   F   8    1.4290     0.0000 
   F   9    0.7452     0.8971     0.0000 
   C  10    3.5617     3.1825     3.7121     0.0000 
  Sn  11    3.1768     3.5580     3.6648     1.7932     0.0000 
   C  12    3.9285     4.1285     4.3543     1.6396     0.8249     0.0000 
   C  13    3.2432     3.9281     3.8491     2.6152     0.8250     1.4289 
   C  14    3.8830     4.3736     4.4259     2.3996     0.8298     0.8600 
   C  15    4.1290     4.0393     4.4290     1.0518     1.4290     0.8251 
   C  16    4.9429     4.7690     5.2142     1.6189     2.1828     1.4290 
   C  17    5.3000     4.9047     5.4668     1.7553     2.8579     2.1828 
   C  18    2.6869     3.6175     3.3658     3.0674     1.4290     2.1827 
   C  19    3.1125     4.2308     3.8413     3.8826     2.1828     2.8579 
   C  20    2.9034     4.1949     3.6483     4.4369     2.8580     3.5961 
   C  21    4.6054     4.9400     5.0954     2.4577     1.4331     0.8632 
   C  22    5.3115     5.7342     5.8422     3.2578     2.1872     1.6880 
   C  23    6.0320     6.3402     6.5228     3.5969     2.8620     2.2129 

              C  13      C  14      C  15      C  16      C  17      C  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    0.7944     0.0000 
   C  15    2.1828     1.6850     0.0000 
   C  16    2.8580     2.2209     0.8250     0.0000 
   C  17    3.5961     3.0122     1.4289     0.8250     0.0000 
   C  18    0.8249     1.6191     2.8579     3.5961     4.2868     0.0000 
   C  19    1.4290     2.1462     3.5962     4.2869     5.0183     0.8250 
   C  20    2.1828     2.9392     4.2869     5.0184     5.7158     1.4290 
   C  21    1.6194     0.8250     1.4896     1.7181     2.5431     2.4439 
   C  22    2.1492     1.4289     2.2488     2.2725     3.0681     2.9317 
   C  23    2.9414     2.1827     2.5453     2.2860     2.9747     3.7400 

              C  19      C  20      C  21      C  22      C  23
              -------------------------------------------------------
   C  19    0.0000 
   C  20    0.8250     0.0000 
   C  21    2.9297     3.7385     0.0000 
   C  22    3.2361     4.0609     0.8249     0.0000 
   C  23    4.0608     4.8856     1.4289     0.8249     0.0000 



ATOMIC CHARGES
   C   1    0.0000000000
   C   2    0.0000000000
   N   3    0.0000000000
   N   4    0.0000000000
   C   5    0.0000000000
   C   6    0.0000000000
   F   7    0.0000000000
   F   8    0.0000000000
   F   9    0.0000000000
   C  10    0.0000000000
  Sn  11    0.0000000000
   C  12    0.0000000000
   C  13    0.0000000000
   C  14    0.0000000000
   C  15    0.0000000000
   C  16    0.0000000000
   C  17    0.0000000000
   C  18    0.0000000000
   C  19    0.0000000000
   C  20    0.0000000000
   C  21    0.0000000000
   C  22    0.0000000000
   C  23    0.0000000000


BOND ANGLES
   2    1    5  Car  Car  Car    107.854
   1    2    6  Car  Car   C3    125.931
   1    2    3  Car  Car  Nar    108.132
   3    2    6  Nar  Car   C3    125.937
   2    3    4  Car  Nar  Nar    107.892
   3    4    5  Nar  Nar  Car    107.781
   3    4   10  Nar  Nar   C3    126.114
   5    4   10  Car  Nar   C3    126.105
   1    5    4  Car  Car  Nar    108.341
   4    5   11  Nar  Car   Sn    125.829
   1    5   11  Car  Car   Sn    125.830
   2    6    7  Car   C3    F    120.005
   2    6    8  Car   C3    F    119.996
   2    6    9  Car   C3    F    173.890
   7    6    8    F   C3    F    119.999
   7    6    9    F   C3    F     53.885
   8    6    9    F   C3    F     66.113
  12   11   13   C3   Sn   C3    120.005
  12   11   14   C3   Sn   C3     62.626
   5   11   12  Car   Sn   C3    120.004
  13   11   14   C3   Sn   C3     57.379
   5   11   13  Car   Sn   C3    119.991
   5   11   14  Car   Sn   C3    177.370
  11   12   15   Sn   C3   C3    120.000
  11   13   18   Sn   C3   C3    120.012
  11   14   21   Sn   C3   C3    119.999
  12   15   16   C3   C3   C3    120.002
  15   16   17   C3   C3   C3    120.001
  13   18   19   C3   C3   C3    120.012
  18   19   20   C3   C3   C3    120.006
  14   21   22   C3   C3   C3    120.005
  21   22   23   C3   C3   C3    120.006


TORSION ANGLES
   5    1    2    6    179.974
   5    1    2    3      0.026
  13   11   12   15    179.974
  14   11   12   15    179.974
   5   11   12   15      0.026
   1    2    6    7      0.026
   1    2    6    8    179.974
   1    2    6    9      0.026
   3    2    6    7    179.974
   3    2    6    8      0.026
   3    2    6    9    179.974
  12   11   13   18    179.974
  14   11   13   18    179.974
   5   11   13   18      0.026
  12   11   14   21      0.026
  13   11   14   21    179.974
   5   11   14   21    179.974
  11   12   15   16    179.974
   1    2    3    4      0.026
   6    2    3    4    179.974
  12   15   16   17    179.974
   2    3    4    5      0.026
   2    3    4   10    179.974
  11   13   18   19    179.974
  13   18   19   20    179.974
   3    4    5    1      0.026
   3    4    5   11    179.974
  10    4    5    1    179.974
  10    4    5   11      0.026
  11   14   21   22    179.974
   4    5    1    2      0.026
  11    5    1    2    179.974
  14   21   22   23    179.974
   4    5   11   12      0.026
   4    5   11   13    179.974
   4    5   11   14    179.974
   1    5   11   12    179.974
   1    5   11   13      0.026
   1    5   11   14      0.026