4-(3,4-difluorophenyl)-2-methyl-4-oxobutanoic acid

• ChemBase ID: 100420
• Molecular Formular: C11H10F2O3
• Molecular Mass: 228.1921064
• Monoisotopic Mass: 228.05980062
• SMILES: OC(=O)C(CC(=O)c1ccc(c(c1)F)F)C
• Canonical SMILES: OC(=O)C(CC(=O)c1ccc(c(c1)F)F)C
• InChI: InChI=1S/C11H10F2O3/c1-6(11(15)16)4-10(14)7-2-3-8(12)9(13)5-7/h2-3,5-6H,4H2,1H3,(H,15,16)
• InChIKey: AULAEUGQEJLYAQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3,4-difluorophenyl)-2-methyl-4-oxobutanoic acid
• IUPAC Traditional name: 4-(3,4-difluorophenyl)-2-methyl-4-oxobutanoic acid
• Synonyms: 4-(3,4-Difluorophenyl)-2-methyl-4-oxobutanoic acid

Database IDs

• CAS Number: 191018-57-2
• MDL Number: MFCD04972267
• PubChem SID: 162086534
• PubChem CID: 10353711

CALCULATED PROPERTIES

• Acid pKa: 3.4594831
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.15355492
• LogD (pH = 7.4): -1.2029485
• Log P: 2.1841462
• Molar Refractivity: 52.3614 cm^3
• Polarizability: 19.646786 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant