2,3-difluoro-4-(trifluoromethyl)benzamide

• ChemBase ID: 93150
• Molecular Formular: C8H4F5NO
• Molecular Mass: 225.115476
• Monoisotopic Mass: 225.02130485
• SMILES: NC(=O)c1c(c(c(cc1)C(F)(F)F)F)F
• Canonical SMILES: NC(=O)c1ccc(c(c1F)F)C(F)(F)F
• InChI: InChI=1S/C8H4F5NO/c9-5-3(7(14)15)1-2-4(6(5)10)8(11,12)13/h1-2H,(H2,14,15)
• InChIKey: KHQRNMUALXORAX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-difluoro-4-(trifluoromethyl)benzamide
• IUPAC Traditional name: 2,3-difluoro-4-(trifluoromethyl)benzamide
• Synonyms: 2,3-Difluoro-4-(trifluoromethyl)benzamide

Database IDs

• MDL Number: MFCD01631482
• PubChem SID: 162079835
• PubChem CID: 2774233

CALCULATED PROPERTIES

• Acid pKa: 12.035041
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.9871385
• LogD (pH = 7.4): 1.9871475
• Log P: 1.9871385
• Molar Refractivity: 41.5429 cm^3
• Polarizability: 14.375086 Å^3
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant