2,6-difluoro-3-methylbenzamide

• ChemBase ID: 8960
• Molecular Formular: C8H7F2NO
• Molecular Mass: 171.1440864
• Monoisotopic Mass: 171.04957029
• SMILES: c1cc(c(c(c1F)C(=O)N)F)C
• Canonical SMILES: NC(=O)c1c(F)ccc(c1F)C
• InChI: InChI=1S/C8H7F2NO/c1-4-2-3-5(9)6(7(4)10)8(11)12/h2-3H,1H3,(H2,11,12)
• InChIKey: WTFLDSNCRFCSAI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-difluoro-3-methylbenzamide
• IUPAC Traditional name: 2,6-difluoro-3-methylbenzamide
• Synonyms: 2,6-Difluoro-3-methylbenzamide

Database IDs

• MDL Number: MFCD01631408
• PubChem SID: 160972267
• PubChem CID: 2774140

CALCULATED PROPERTIES

• Acid pKa: 11.365866
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.6227119
• LogD (pH = 7.4): 1.6227533
• Log P: 1.6227114
• Molar Refractivity: 40.6104 cm^3
• Polarizability: 14.439971 Å^3
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false