3-chloro-N-(2,4-difluorophenyl)propanamide

• ChemBase ID: 60521
• Molecular Formular: C9H8ClF2NO
• Molecular Mass: 219.6157264
• Monoisotopic Mass: 219.026248
• SMILES: N(c1c(cc(cc1)F)F)C(=O)CCCl
• Canonical SMILES: ClCCC(=O)Nc1ccc(cc1F)F
• InChI: InChI=1S/C9H8ClF2NO/c10-4-3-9(14)13-8-2-1-6(11)5-7(8)12/h1-2,5H,3-4H2,(H,13,14)
• InChIKey: XEYNSCICHAFISQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-N-(2,4-difluorophenyl)propanamide
• IUPAC Traditional name: 3-chloro-N-(2,4-difluorophenyl)propanamide
• Synonyms: 3-Chloro-N-(2,4-difluorophenyl)propanamide

Database IDs

• CAS Number: 392741-26-3
• MDL Number: MFCD01213653
• PubChem SID: 162026262
• PubChem CID: 4406624

CALCULATED PROPERTIES

• Acid pKa: 12.0594
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.2707164
• LogD (pH = 7.4): 2.2707076
• Log P: 2.2707167
• Molar Refractivity: 50.8064 cm^3
• Polarizability: 18.428785 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false