3-chloro-2-fluoro-6-(trifluoromethyl)benzamide

• ChemBase ID: 7144
• Molecular Formular: C8H4ClF4NO
• Molecular Mass: 241.5700728
• Monoisotopic Mass: 240.99175431
• SMILES: c1cc(c(c(c1C(F)(F)F)C(=O)N)F)Cl
• Canonical SMILES: NC(=O)c1c(F)c(Cl)ccc1C(F)(F)F
• InChI: InChI=1S/C8H4ClF4NO/c9-4-2-1-3(8(11,12)13)5(6(4)10)7(14)15/h1-2H,(H2,14,15)
• InChIKey: OQHHVMDGJULHEK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-2-fluoro-6-(trifluoromethyl)benzamide
• IUPAC Traditional name: 3-chloro-2-fluoro-6-(trifluoromethyl)benzamide
• Synonyms: 3-Chloro-2-fluoro-6-(trifluoromethyl)benzamide

Database IDs

• CAS Number: 186517-42-0
• MDL Number: MFCD01631400
• PubChem SID: 160970451
• PubChem CID: 2773748

CALCULATED PROPERTIES

• Acid pKa: 11.728925
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.4484813
• LogD (pH = 7.4): 2.4484994
• Log P: 2.4484813
• Molar Refractivity: 46.1313 cm^3
• Polarizability: 16.439297 Å^3
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

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