3-{[2-methyl-5-(trifluoromethyl)phenyl]methyl}-1,3-oxazolidin-2-one

• ChemBase ID: 470061
• Molecular Formular: C12H12F3NO2
• Molecular Mass: 259.2243896
• Monoisotopic Mass: 259.08201329
• SMILES: C1(=O)N(Cc2cc(C(F)(F)F)ccc2C)CCO1
• Canonical SMILES: FC(c1ccc(c(c1)CN1CCOC1=O)C)(F)F
• InChI: InChI=1S/C12H12F3NO2/c1-8-2-3-10(12(13,14)15)6-9(8)7-16-4-5-18-11(16)17/h2-3,6H,4-5,7H2,1H3
• InChIKey: YRKGGZGHEOMEQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[2-methyl-5-(trifluoromethyl)phenyl]methyl}-1,3-oxazolidin-2-one
• IUPAC Traditional name: 3-{[2-methyl-5-(trifluoromethyl)phenyl]methyl}-1,3-oxazolidin-2-one
• Synonyms: 3-[2-methyl-5-(trifluoromethyl)benzyl]-1,3-oxazolidin-2-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.980573
• LogD (pH = 7.4): 2.980573
• Log P: 2.980573
• Molar Refractivity: 59.5414 cm^3
• Polarizability: 21.852306 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: 2.47
• LOG S: -3.2
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 3