2-chloro-N-(4-fluorophenyl)butanamide

• ChemBase ID: 252196
• Molecular Formular: C10H11ClFNO
• Molecular Mass: 215.6518432
• Monoisotopic Mass: 215.05131988
• SMILES: C(=O)(Nc1ccc(F)cc1)C(Cl)CC
• Canonical SMILES: CCC(C(=O)Nc1ccc(cc1)F)Cl
• InChI: InChI=1S/C10H11ClFNO/c1-2-9(11)10(14)13-8-5-3-7(12)4-6-8/h3-6,9H,2H2,1H3,(H,13,14)
• InChIKey: YFWFOPBHCSEZMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-(4-fluorophenyl)butanamide
• IUPAC Traditional name: 2-chloro-N-(4-fluorophenyl)butanamide
• Synonyms: 2-chloro-N-(4-fluorophenyl)butanamide

Database IDs

• MDL Number: MFCD08271743
• PubChem SID: 164308106
• PubChem CID: 16227119

CALCULATED PROPERTIES

• Acid pKa: 13.54979
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.9822886
• LogD (pH = 7.4): 2.9822884
• Log P: 2.9822886
• Molar Refractivity: 54.9085 cm^3
• Polarizability: 20.440022 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.233

Product Information

• Purity: 95%