N-{[2-fluoro-3-(trifluoromethyl)phenyl]methyl}oxolane-3-carboxamide

• ChemBase ID: 547178
• Molecular Formular: C13H13F4NO2
• Molecular Mass: 291.2414328
• Monoisotopic Mass: 291.08824154
• SMILES: c1(C(F)(F)F)c(c(CNC(=O)C2COCC2)ccc1)F
• Canonical SMILES: O=C(C1COCC1)NCc1cccc(c1F)C(F)(F)F
• InChI: InChI=1S/C13H13F4NO2/c14-11-8(2-1-3-10(11)13(15,16)17)6-18-12(19)9-4-5-20-7-9/h1-3,9H,4-7H2,(H,18,19)
• InChIKey: FQGVTSSCJBPNIQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[2-fluoro-3-(trifluoromethyl)phenyl]methyl}oxolane-3-carboxamide
• IUPAC Traditional name: N-{[2-fluoro-3-(trifluoromethyl)phenyl]methyl}oxolane-3-carboxamide
• Synonyms: N-[2-fluoro-3-(trifluoromethyl)benzyl]tetrahydrofuran-3-carboxamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 1.16
• LOG S: -2.31
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 4

JChem

• H Donor: 1
• LogD (pH = 5.5): 2.0707557
• LogD (pH = 7.4): 2.0707545
• Log P: 2.070756
• Molar Refractivity: 64.161 cm^3
• Polarizability: 23.580675 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 12.875816
• H Acceptors: 2