3-[(2,3,5,6-tetrafluoro-4-methylphenyl)methyl]-1,3-oxazolidin-2-one

• ChemBase ID: 451336
• Molecular Formular: C11H9F4NO2
• Molecular Mass: 263.1882728
• Monoisotopic Mass: 263.05694141
• SMILES: c1(c(c(c(c(c1F)F)C)F)F)CN1C(=O)OCC1
• Canonical SMILES: O=C1OCCN1Cc1c(F)c(F)c(c(c1F)F)C
• InChI: InChI=1S/C11H9F4NO2/c1-5-7(12)9(14)6(10(15)8(5)13)4-16-2-3-18-11(16)17/h2-4H2,1H3
• InChIKey: KTTNVWAXZJZUJR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2,3,5,6-tetrafluoro-4-methylphenyl)methyl]-1,3-oxazolidin-2-one
• IUPAC Traditional name: 3-[(2,3,5,6-tetrafluoro-4-methylphenyl)methyl]-1,3-oxazolidin-2-one
• Synonyms: 3-(2,3,5,6-tetrafluoro-4-methylbenzyl)-1,3-oxazolidin-2-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.6735322
• LogD (pH = 7.4): 2.6735322
• Log P: 2.6735322
• Molar Refractivity: 54.4333 cm^3
• Polarizability: 19.86773 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.14
• LOG S: -2.95
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 2