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ZINC03443864 (2S)-2-phenyl-N-[2-(2,2,,2-trifluoroethoxy)-5-(trifluorom

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摘 要:ZINC03443864 (2S)-2-phenyl-N-[2-(2,2,,2-trifluoroethoxy)-5-(trifluoromethyl)phenyl]butanamide,Canonical SMILES: CCC(C1=CC=CC=C1)C(=O)NC2=C(C=CC(=C2)C(F)(F)F)OCC(F)(F)F,Isomeric SMILES: CC[C@@H](C1=CC=CC=C1)C(=O)NC2=C(C=CC(=C2)C(F)(F)F)OCC(F)(F)F,InCh
[Synonyms]
ZINC03443864
[Structure]
ZINC03443864 (2S)-2-phenyl-N-[2-(2,2,,2-trifluoroethoxy)-5-(trifluorom

[ Properties Computed from Structure]
Molecular Weight405.334199 [g/mol]
Molecular FormulaC19H17F6NO2
XLogP5.9
H-Bond Donor1
H-Bond Acceptor8
Rotatable Bond Count6
Tautomer Count2
Exact Mass405.116348
MonoIsotopic Mass405.116348
Topological Polar Surface Area38.3
Heavy Atom Count28
Formal Charge0
Complexity502
Isotope Atom Count0
Defined Atom StereoCenter Count1
Undefined Atom StereoCenter Count0
Defined Bond StereoCenter Count0
Undefined Bond StereoCenter Count0
Covalently-Bonded Unit Count1

[ Descriptors Computed from Structure]
IUPAC Name: (2S)-2-phenyl-N-[2-(2,2,
2-trifluoroethoxy)-5-(trifluoromethyl)phenyl]butanamide
Canonical SMILES: CCC(C1=CC=CC=C1)C(=O)NC2=C(C=CC(=C2)C(F)(F)F)OCC(F)(F)F
Isomeric SMILES: CC[C@@H](C1=CC=CC=C1)C(=O)NC2=C(C=CC(=C2)C(F)(F)F)OCC(F)(F)F
InChI: InChI=1/C19H17F6NO2/c1-2-14(12-6-4-3-5-7-12)17(27)26-15-10-13(19(23,
24)25)8-9-16(15)28-11-18(20,21)22/h3-10,14H,2,11H2,1H3,(H,26,
27)/t14-/m0/s1/f/h26H

 
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