2-chloro-N-(2,5-difluorophenyl)propanamide

• ChemBase ID: 251718
• Molecular Formular: C9H8ClF2NO
• Molecular Mass: 219.6157264
• Monoisotopic Mass: 219.026248
• SMILES: N(C(=O)C(Cl)C)c1cc(ccc1F)F
• Canonical SMILES: CC(C(=O)Nc1cc(F)ccc1F)Cl
• InChI: InChI=1S/C9H8ClF2NO/c1-5(10)9(14)13-8-4-6(11)2-3-7(8)12/h2-5H,1H3,(H,13,14)
• InChIKey: ZYPOIIOIZHDLCF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-(2,5-difluorophenyl)propanamide
• IUPAC Traditional name: 2-chloro-N-(2,5-difluorophenyl)propanamide
• Synonyms: 2-chloro-N-(2,5-difluorophenyl)propanamide

Database IDs

• MDL Number: MFCD08444161
• PubChem SID: 164307628
• PubChem CID: 16226978

CALCULATED PROPERTIES

• Acid pKa: 11.222312
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.6024673
• LogD (pH = 7.4): 2.602406
• Log P: 2.602468
• Molar Refractivity: 50.6009 cm^3
• Polarizability: 18.432587 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.337

Product Information

• Purity: 95%