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ZINC00879536,A2217/0093336, 2-(2,,4-dimethylphenoxy)-1-[4-[3-(trifluor

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摘 要:ZINC00879536,A2217/0093336, 2-(2,,4-dimethylphenoxy)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl],ethanone,Canonical SMILES: CC1=CC(=C(C=C1)OCC(=O)N2CCN(CC2)C3=CC=CC(=C3)C(F)(F)F)C,InChI: InChI=1/C21H23F3N2O2/c1-15-6-7-19(16(2)12-15)28-14-20(27)26
[Synonyms]
ZINC00879536
A2217/0093336

[Structure]
ZINC00879536,A2217/0093336, 2-(2,,4-dimethylphenoxy)-1-[4-[3-(trifluor

[ Properties Computed from Structure]
Molecular Weight392.41473 [g/mol]
Molecular FormulaC21H23F3N2O2
XLogP4.7
H-Bond Donor0
H-Bond Acceptor6
Rotatable Bond Count4
Exact Mass392.171163
MonoIsotopic Mass392.171163
Topological Polar Surface Area32.8
Heavy Atom Count28
Formal Charge0
Complexity520
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: 2-(2,
4-dimethylphenoxy)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]
ethanone
Canonical SMILES: CC1=CC(=C(C=C1)OCC(=O)N2CCN(CC2)C3=CC=CC(=C3)C(F)(F)F)C
InChI: InChI=1/C21H23F3N2O2/c1-15-6-7-19(16(2)12-15)28-14-20(27)26-10-8-25(9-
11-26)18-5-3-4-17(13-18)21(22,23)24/h3-7,12-13H,8-11,14H2,1-2H3

 
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