2-chloro-N-(2,4-difluorophenyl)-2,2-difluoroacetamide

• ChemBase ID: 96049
• Molecular Formular: C8H4ClF4NO
• Molecular Mass: 241.5700728
• Monoisotopic Mass: 240.99175431
• SMILES: N(c1c(cc(cc1)F)F)C(=O)C(F)(F)Cl
• Canonical SMILES: Fc1ccc(c(c1)F)NC(=O)C(Cl)(F)F
• InChI: InChI=1S/C8H4ClF4NO/c9-8(12,13)7(15)14-6-2-1-4(10)3-5(6)11/h1-3H,(H,14,15)
• InChIKey: YCJRGNPPKUHVQB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-(2,4-difluorophenyl)-2,2-difluoroacetamide
• IUPAC Traditional name: 2-chloro-N-(2,4-difluorophenyl)-2,2-difluoroacetamide
• Synonyms: N1-(2,4-difluorophenyl)-2-chloro-2,2-difluoroacetamide

Database IDs

• MDL Number: MFCD00113262
• PubChem SID: 162082698
• PubChem CID: 2780890

CALCULATED PROPERTIES

• Acid pKa: 10.071359
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.835364
• LogD (pH = 7.4): 2.8344967
• Log P: 2.8353753
• Molar Refractivity: 47.1988 cm^3
• Polarizability: 16.545544 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true