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

• ChemBase ID: 253843
• Molecular Formular: C10H11ClFNO
• Molecular Mass: 215.6518432
• Monoisotopic Mass: 215.05131988
• SMILES: C(=O)(Nc1c(cc(cc1)C)F)C(Cl)C
• Canonical SMILES: O=C(C(Cl)C)Nc1ccc(cc1F)C
• InChI: InChI=1S/C10H11ClFNO/c1-6-3-4-9(8(12)5-6)13-10(14)7(2)11/h3-5,7H,1-2H3,(H,13,14)
• InChIKey: BXGBVPDVVORGGP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11183594
• PubChem SID: 164309753
• PubChem CID: 43112162

CALCULATED PROPERTIES

• Acid pKa: 11.595248
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.9731872
• LogD (pH = 7.4): 2.9731612
• Log P: 2.9731874
• Molar Refractivity: 55.4257 cm^3
• Polarizability: 20.368237 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 105 - 107°C
• Hydrophobicity(logP): 2.603

Product Information

• Purity: 95%