2-{4-[4-fluoro-3-(hydroxymethyl)phenyl]phenyl}-N-methylacetamide

• ChemBase ID: 570859
• Molecular Formular: C16H16FNO2
• Molecular Mass: 273.3021432
• Monoisotopic Mass: 273.11650698
• SMILES: c1(cc(c2ccc(CC(=O)NC)cc2)ccc1F)CO
• Canonical SMILES: CNC(=O)Cc1ccc(cc1)c1ccc(c(c1)CO)F
• InChI: InChI=1S/C16H16FNO2/c1-18-16(20)8-11-2-4-12(5-3-11)13-6-7-15(17)14(9-13)10-19/h2-7,9,19H,8,10H2,1H3,(H,18,20)
• InChIKey: HHFRRKOCXGDPSH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[4-fluoro-3-(hydroxymethyl)phenyl]phenyl}-N-methylacetamide
• IUPAC Traditional name: 2-{4-[4-fluoro-3-(hydroxymethyl)phenyl]phenyl}-N-methylacetamide
• Synonyms: 2-[4'-fluoro-3'-(hydroxymethyl)biphenyl-4-yl]-N-methylacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.442392
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.0503051
• LogD (pH = 7.4): 2.0503051
• Log P: 2.0503051
• Molar Refractivity: 76.253 cm^3
• Polarizability: 30.101027 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 1.05
• LOG S: -2.09
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 4