2-chloro-N-(3-fluoro-4-methylphenyl)propanamide

• ChemBase ID: 251728
• Molecular Formular: C10H11ClFNO
• Molecular Mass: 215.6518432
• Monoisotopic Mass: 215.05131988
• SMILES: C(=O)(Nc1cc(c(cc1)C)F)C(Cl)C
• Canonical SMILES: O=C(C(Cl)C)Nc1ccc(c(c1)F)C
• InChI: InChI=1S/C10H11ClFNO/c1-6-3-4-8(5-9(6)12)13-10(14)7(2)11/h3-5,7H,1-2H3,(H,13,14)
• InChIKey: AQXCPHRXOYBRIA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-(3-fluoro-4-methylphenyl)propanamide
• IUPAC Traditional name: 2-chloro-N-(3-fluoro-4-methylphenyl)propanamide
• Synonyms: 2-chloro-N-(3-fluoro-4-methylphenyl)propanamide

Database IDs

• MDL Number: MFCD08444167
• PubChem SID: 164307638
• PubChem CID: 16226987

CALCULATED PROPERTIES

• Acid pKa: 13.192271
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.9731874
• LogD (pH = 7.4): 2.973187
• Log P: 2.9731874
• Molar Refractivity: 55.4257 cm^3
• Polarizability: 20.36892 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 102 - 104°C
• Hydrophobicity(logP): 3.203

Product Information

• Purity: 95%