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2,3,4-Trifluorobenzoic acid, 3-phenylpropyl ester 3-phenylpropyl 2,3,4

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摘 要:2,3,4-Trifluorobenzoic acid, 3-phenylpropyl ester 3-phenylpropyl 2,3,4-trifluorobenzoate,Canonical SMILES: C1=CC=C(C=C1)CCCOC(=O)C2=C(C(=C(C=C2)F)F)F,InChI: InChI=1/C16H13F3O2/c17-13-9-8-12(14(18)15(13)19)16(20)21-10-4-7-11-5-2-,1-3-6-11/h1-3,5-6,8-9
[Synonyms]
2,3,4-Trifluorobenzoic acid, 3-phenylpropyl ester
[Structure]
2,3,4-Trifluorobenzoic acid, 3-phenylpropyl ester 3-phenylpropyl 2,3,4

[ Properties Computed from Structure]
Molecular Weight294.26843 [g/mol]
Molecular FormulaC16H13F3O2
XLogP4.7
H-Bond Donor0
H-Bond Acceptor5
Rotatable Bond Count6
Exact Mass294.086764
MonoIsotopic Mass294.086764
Topological Polar Surface Area26.3
Heavy Atom Count21
Formal Charge0
Complexity332
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: 3-phenylpropyl 2,3,4-trifluorobenzoate
Canonical SMILES: C1=CC=C(C=C1)CCCOC(=O)C2=C(C(=C(C=C2)F)F)F
InChI: InChI=1/C16H13F3O2/c17-13-9-8-12(14(18)15(13)19)16(20)21-10-4-7-11-5-2-
1-3-6-11/h1-3,5-6,8-9H,4,7,10H2

 
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