3-(4-fluorophenyl)propanamide

• ChemBase ID: 269691
• Molecular Formular: C9H10FNO
• Molecular Mass: 167.1802032
• Monoisotopic Mass: 167.07464217
• SMILES: C(=O)(N)CCc1ccc(F)cc1
• Canonical SMILES: NC(=O)CCc1ccc(cc1)F
• InChI: InChI=1S/C9H10FNO/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-2,4-5H,3,6H2,(H2,11,12)
• InChIKey: WJCOGJNLGPGUTI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-fluorophenyl)propanamide
• IUPAC Traditional name: 3-(4-fluorophenyl)propanamide
• Synonyms: 3-(4-fluorophenyl)propanamide

Database IDs

• MDL Number: MFCD11643475
• PubChem SID: 164325601
• PubChem CID: 18938111

CALCULATED PROPERTIES

• Acid pKa: 15.298486
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.391322
• LogD (pH = 7.4): 1.3913221
• Log P: 1.3913221
• Molar Refractivity: 44.0052 cm^3
• Polarizability: 16.73653 Å^3
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 105 - 107°C
• Hydrophobicity(logP): 1.126

Product Information

• Purity: 95%