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

• ChemBase ID: 801403
• Molecular Formular: C11H11F2NO3
• Molecular Mass: 243.2067464
• Monoisotopic Mass: 243.07069966
• SMILES: C(=O)(C(Cc1c(cc(cc1)F)F)NC(=O)C)O
• Canonical SMILES: CC(=O)NC(C(=O)O)Cc1ccc(cc1F)F
• InChI: InChI=1S/C11H11F2NO3/c1-6(15)14-10(11(16)17)4-7-2-3-8(12)5-9(7)13/h2-3,5,10H,4H2,1H3,(H,14,15)(H,16,17)
• InChIKey: XIDWGOCXNHRGMT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

• Acid pKa: 3.3149343
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.98681
• LogD (pH = 7.4): -2.2410269
• Log P: 1.1818656
• Molar Refractivity: 54.9929 cm^3
• Polarizability: 20.838375 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%