2-chloro-N-[(4-fluorophenyl)methyl]propanamide

• ChemBase ID: 251733
• Molecular Formular: C10H11ClFNO
• Molecular Mass: 215.6518432
• Monoisotopic Mass: 215.05131988
• SMILES: C(=O)(NCc1ccc(F)cc1)C(Cl)C
• Canonical SMILES: CC(C(=O)NCc1ccc(cc1)F)Cl
• InChI: InChI=1S/C10H11ClFNO/c1-7(11)10(14)13-6-8-2-4-9(12)5-3-8/h2-5,7H,6H2,1H3,(H,13,14)
• InChIKey: NIECYTLHZCSRKB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-[(4-fluorophenyl)methyl]propanamide
• IUPAC Traditional name: 2-chloro-N-[(4-fluorophenyl)methyl]propanamide
• Synonyms: 2-chloro-N-(4-fluorobenzyl)propanamide

Database IDs

• MDL Number: MFCD08444170
• PubChem SID: 164307643
• PubChem CID: 16226991

CALCULATED PROPERTIES

• Acid pKa: 12.063133
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.1666708
• LogD (pH = 7.4): 2.1666625
• Log P: 2.1666708
• Molar Refractivity: 53.4387 cm^3
• Polarizability: 20.448408 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 90 - 92°C
• Hydrophobicity(logP): 2.235

Product Information

• Purity: 95%