Mrv1652306031607442D          

 58 57  0  0  0  0            999 V2000
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   -1.0164   -0.1105    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.5724   -6.1875    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9072    0.7145    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7322   -0.7145    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    0.7145    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9224   -3.7125    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.7638   -0.5230    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5888   -1.9520    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7309   -0.5230    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1270    1.1270    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.6204   -2.3645    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7474   -2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  3  1  0  0  0  0
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  9  3  1  0  0  0  0
 10  4  1  0  0  0  0
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 31  7  1  0  0  0  0
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 58 17  1  0  0  0  0
 58 18  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM044123

> <DATABASE_NAME>
chemdb

> <SMILES>
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)N(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C18F39N/c19-1(20,7(31,32)13(43,44)45)4(25,26)10(37,38)16(52,53)58(17(54,55)11(39,40)5(27,28)2(21,22)8(33,34)14(46,47)48)18(56,57)12(41,42)6(29,30)3(23,24)9(35,36)15(49,50)51

> <INCHI_KEY>
HDCGZKPLSIIZAZ-UHFFFAOYSA-N

> <FORMULA>
C18F39N

> <MOLECULAR_WEIGHT>
971.143

> <EXACT_MASS>
970.940797361

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
58

> <JCHEM_AVERAGE_POLARIZABILITY>
40.39193165440764

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
tris(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)amine

> <ALOGPS_LOGP>
7.56

> <JCHEM_LOGP>
14.007586840666665

> <ALOGPS_LOGS>
-4.54

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
3.24

> <JCHEM_REFRACTIVITY>
94.04970000000012

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.78e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tris(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)amine

> <JCHEM_VEBER_RULE>
0

> <NAME>
Perfluorotrihexylamine

> <CAS>
432-08-6

$$$$