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

• ChemBase ID: 251721
• Molecular Formular: C9H8ClF2NO
• Molecular Mass: 219.6157264
• Monoisotopic Mass: 219.026248
• SMILES: C(=O)(Nc1cc(c(cc1)F)F)C(Cl)C
• Canonical SMILES: O=C(C(Cl)C)Nc1ccc(c(c1)F)F
• InChI: InChI=1S/C9H8ClF2NO/c1-5(10)9(14)13-6-2-3-7(11)8(12)4-6/h2-5H,1H3,(H,13,14)
• InChIKey: UOBXVFFWVLAFHO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09413280
• PubChem SID: 164307631
• PubChem CID: 11506804

CALCULATED PROPERTIES

• Acid pKa: 13.092723
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.602468
• LogD (pH = 7.4): 2.6024673
• Log P: 2.602468
• Molar Refractivity: 50.6009 cm^3
• Polarizability: 18.429382 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.867

Product Information

• Purity: 95%