3-(3,4-difluorophenyl)propanamide

• ChemBase ID: 269698
• Molecular Formular: C9H9F2NO
• Molecular Mass: 185.1706664
• Monoisotopic Mass: 185.06522035
• SMILES: c1(c(ccc(c1)CCC(=O)N)F)F
• Canonical SMILES: NC(=O)CCc1ccc(c(c1)F)F
• InChI: InChI=1S/C9H9F2NO/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1,3,5H,2,4H2,(H2,12,13)
• InChIKey: XZQRRQRBAHSJDP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11644107
• PubChem SID: 164325608
• PubChem CID: 43346075

CALCULATED PROPERTIES

• Acid pKa: 14.231907
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.5340239
• LogD (pH = 7.4): 1.5340241
• Log P: 1.534024
• Molar Refractivity: 44.2216 cm^3
• Polarizability: 16.50613 Å^3
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 99 - 101°C
• Hydrophobicity(logP): 1.199

Product Information

• Purity: 95%