2-chloro-N-(3-fluorophenyl)propanamide

• ChemBase ID: 251708
• Molecular Formular: C9H9ClFNO
• Molecular Mass: 201.6252632
• Monoisotopic Mass: 201.03566981
• SMILES: C(=O)(Nc1cc(F)ccc1)C(Cl)C
• Canonical SMILES: O=C(C(Cl)C)Nc1cccc(c1)F
• InChI: InChI=1S/C9H9ClFNO/c1-6(10)9(13)12-8-4-2-3-7(11)5-8/h2-6H,1H3,(H,12,13)
• InChIKey: VJXUKJYCXBVIJL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-(3-fluorophenyl)propanamide
• IUPAC Traditional name: 2-chloro-N-(3-fluorophenyl)propanamide
• Synonyms: 2-chloro-N-(3-fluorophenyl)propanamide

Database IDs

• MDL Number: MFCD09413271
• PubChem SID: 164307618
• PubChem CID: 42920717

CALCULATED PROPERTIES

• Acid pKa: 12.880674
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.4597661
• LogD (pH = 7.4): 2.4597647
• Log P: 2.4597661
• Molar Refractivity: 50.3845 cm^3
• Polarizability: 18.617733 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.704

Product Information

• Purity: 95%