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2-Trifluoromethylbenzoic acid, tridecyl ester tridecyl 2-(trifluoromet

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摘 要:2-Trifluoromethylbenzoic acid, tridecyl ester tridecyl 2-(trifluoromethyl)benzoate,Canonical SMILES: CCCCCCCCCCCCCOC(=O)C1=CC=CC=C1C(F)(F)F,InChI: InChI=1/C21H31F3O2/c1-2-3-4-5-6-7-8-9-10-11-14-17-26-20(25)18-15-12-13-,16-19(18)21(22,23)24/h12-13,15-
[Synonyms]
2-Trifluoromethylbenzoic acid, tridecyl ester
[Structure]
2-Trifluoromethylbenzoic acid, tridecyl ester tridecyl 2-(trifluoromet

[ Properties Computed from Structure]
Molecular Weight372.46485 [g/mol]
Molecular FormulaC21H31F3O2
XLogP9.4
H-Bond Donor0
H-Bond Acceptor5
Rotatable Bond Count14
Exact Mass372.227615
MonoIsotopic Mass372.227615
Topological Polar Surface Area26.3
Heavy Atom Count26
Formal Charge0
Complexity369
Isotope Atom Count0
Defined Atom StereoCenter Count0
Undefined Atom StereoCenter Count0
Defined Bond StereoCenter Count0
Undefined Bond StereoCenter Count0
Covalently-Bonded Unit Count1

[ Descriptors Computed from Structure]
IUPAC Name: tridecyl 2-(trifluoromethyl)benzoate
Canonical SMILES: CCCCCCCCCCCCCOC(=O)C1=CC=CC=C1C(F)(F)F
InChI: InChI=1/C21H31F3O2/c1-2-3-4-5-6-7-8-9-10-11-14-17-26-20(25)18-15-12-13-
16-19(18)21(22,23)24/h12-13,15-16H,2-11,14,17H2,1H3

 
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