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

• ChemBase ID: 689419
• Molecular Formular: C11H10F3NO3
• Molecular Mass: 261.1972096
• Monoisotopic Mass: 261.06127785
• SMILES: C1(=O)N(Cc2c(OC(F)(F)F)cccc2)CCO1
• Canonical SMILES: O=C1OCCN1Cc1ccccc1OC(F)(F)F
• InChI: InChI=1S/C11H10F3NO3/c12-11(13,14)18-9-4-2-1-3-8(9)7-15-5-6-17-10(15)16/h1-4H,5-7H2
• InChIKey: IYGLVBGSDOIKKU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.0204146
• LogD (pH = 7.4): 3.0204146
• Log P: 3.0204146
• Molar Refractivity: 51.5968 cm^3
• Polarizability: 20.913025 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.39
• LOG S: -3.15
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 4