3-(2,4-difluorophenyl)-3-acetamidopropanoic acid

• ChemBase ID: 279062
• Molecular Formular: C11H11F2NO3
• Molecular Mass: 243.2067464
• Monoisotopic Mass: 243.07069966
• SMILES: C(c1c(cc(cc1)F)F)(CC(=O)O)NC(=O)C
• Canonical SMILES: OC(=O)CC(c1ccc(cc1F)F)NC(=O)C
• InChI: InChI=1S/C11H11F2NO3/c1-6(15)14-10(5-11(16)17)8-3-2-7(12)4-9(8)13/h2-4,10H,5H2,1H3,(H,14,15)(H,16,17)
• InChIKey: MONNSOYJCUCULT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,4-difluorophenyl)-3-acetamidopropanoic acid
• IUPAC Traditional name: 3-(2,4-difluorophenyl)-3-acetamidopropanoic acid
• Synonyms: 3-(2,4-difluorophenyl)-3-acetamidopropanoic acid

Database IDs

• MDL Number: MFCD18992641
• PubChem SID: 164334972
• PubChem CID: 54595119

CALCULATED PROPERTIES

• Acid pKa: 3.7449036
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.77740014
• LogD (pH = 7.4): -2.308796
• Log P: 0.9780278
• Molar Refractivity: 54.8622 cm^3
• Polarizability: 20.836111 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 149 - 151°C
• Hydrophobicity(logP): 0.991

Product Information

• Purity: 95%