3,5-difluoro-4-methoxybenzamide

• ChemBase ID: 98970
• Molecular Formular: C8H7F2NO2
• Molecular Mass: 187.1434864
• Monoisotopic Mass: 187.04448491
• SMILES: NC(=O)c1cc(c(c(c1)F)OC)F
• Canonical SMILES: COc1c(F)cc(cc1F)C(=O)N
• InChI: InChI=1S/C8H7F2NO2/c1-13-7-5(9)2-4(8(11)12)3-6(7)10/h2-3H,1H3,(H2,11,12)
• InChIKey: MUWAUQYNHWUWOX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-difluoro-4-methoxybenzamide
• IUPAC Traditional name: 3,5-difluoro-4-methoxybenzamide
• Synonyms: 3,5-Difluoro-4-methoxybenzamide

Database IDs

• PubChem SID: 162105246
• PubChem CID: 17750661

CALCULATED PROPERTIES

• Acid pKa: 13.40771
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.9516187
• LogD (pH = 7.4): 0.9516191
• Log P: 0.95161873
• Molar Refractivity: 42.0324 cm^3
• Polarizability: 15.27142 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant