2-chloro-N-(2,6-difluorophenyl)propanamide

• ChemBase ID: 251720
• Molecular Formular: C9H8ClF2NO
• Molecular Mass: 219.6157264
• Monoisotopic Mass: 219.026248
• SMILES: N(c1c(F)cccc1F)C(=O)C(Cl)C
• Canonical SMILES: CC(C(=O)Nc1c(F)cccc1F)Cl
• InChI: InChI=1S/C9H8ClF2NO/c1-5(10)9(14)13-8-6(11)3-2-4-7(8)12/h2-5H,1H3,(H,13,14)
• InChIKey: IACRTSGQFIYLQN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-(2,6-difluorophenyl)propanamide
• IUPAC Traditional name: 2-chloro-N-(2,6-difluorophenyl)propanamide
• Synonyms: 2-chloro-N-(2,6-difluorophenyl)propanamide

Database IDs

• MDL Number: MFCD08444163
• PubChem SID: 164307630
• PubChem CID: 16226981

CALCULATED PROPERTIES

• Acid pKa: 10.326403
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.602462
• LogD (pH = 7.4): 2.6019795
• Log P: 2.602468
• Molar Refractivity: 50.6009 cm^3
• Polarizability: 18.432732 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.737

Product Information

• Purity: 95%