N-(3,4-dimethoxyphenyl)-2-fluoroacetamide

• ChemBase ID: 95812
• Molecular Formular: C10H12FNO3
• Molecular Mass: 213.2055832
• Monoisotopic Mass: 213.08012147
• SMILES: N(c1ccc(c(c1)OC)OC)C(=O)CF
• Canonical SMILES: FCC(=O)Nc1ccc(c(c1)OC)OC
• InChI: InChI=1S/C10H12FNO3/c1-14-8-4-3-7(5-9(8)15-2)12-10(13)6-11/h3-5H,6H2,1-2H3,(H,12,13)
• InChIKey: BXAMADFTSXELFA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3,4-dimethoxyphenyl)-2-fluoroacetamide
• IUPAC Traditional name: N-(3,4-dimethoxyphenyl)-2-fluoroacetamide
• Synonyms: N1-(3,4-dimethoxyphenyl)-2-fluoroacetamide

Database IDs

• MDL Number: MFCD00205642
• PubChem SID: 162082461
• PubChem CID: 2780444

CALCULATED PROPERTIES

• Acid pKa: 12.880902
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.9694574
• LogD (pH = 7.4): 0.969456
• Log P: 0.9694574
• Molar Refractivity: 53.8575 cm^3
• Polarizability: 20.032175 Å^3
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true