3-{[3-fluoro-4-(trifluoromethyl)phenyl]methyl}-1,3-oxazolidin-2-one

• ChemBase ID: 500398
• Molecular Formular: C11H9F4NO2
• Molecular Mass: 263.1882728
• Monoisotopic Mass: 263.05694141
• SMILES: c1(C(F)(F)F)c(cc(CN2C(=O)OCC2)cc1)F
• Canonical SMILES: O=C1OCCN1Cc1ccc(c(c1)F)C(F)(F)F
• InChI: InChI=1S/C11H9F4NO2/c12-9-5-7(1-2-8(9)11(13,14)15)6-16-3-4-18-10(16)17/h1-2,5H,3-4,6H2
• InChIKey: RSJBRPNQJXVDQC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[3-fluoro-4-(trifluoromethyl)phenyl]methyl}-1,3-oxazolidin-2-one
• IUPAC Traditional name: 3-{[3-fluoro-4-(trifluoromethyl)phenyl]methyl}-1,3-oxazolidin-2-one
• Synonyms: 3-[3-fluoro-4-(trifluoromethyl)benzyl]-1,3-oxazolidin-2-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.6098535
• LogD (pH = 7.4): 2.6098535
• Log P: 2.6098535
• Molar Refractivity: 54.7166 cm^3
• Polarizability: 20.01307 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.09
• LOG S: -2.9
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 3