4-(2-fluorophenyl)-2-methyl-4-oxobutanoic acid

• ChemBase ID: 282852
• Molecular Formular: C11H11FO3
• Molecular Mass: 210.2016432
• Monoisotopic Mass: 210.06922243
• SMILES: C(=O)(c1c(F)cccc1)CC(C(=O)O)C
• Canonical SMILES: OC(=O)C(CC(=O)c1ccccc1F)C
• InChI: InChI=1S/C11H11FO3/c1-7(11(14)15)6-10(13)8-4-2-3-5-9(8)12/h2-5,7H,6H2,1H3,(H,14,15)
• InChIKey: SDBOBCHEALYEEF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-fluorophenyl)-2-methyl-4-oxobutanoic acid
• IUPAC Traditional name: 4-(2-fluorophenyl)-2-methyl-4-oxobutanoic acid
• Synonyms: 4-(2-fluorophenyl)-2-methyl-4-oxobutanoic acid

Database IDs

• MDL Number: MFCD04972255
• PubChem SID: 180668383
• PubChem CID: 54595558

CALCULATED PROPERTIES

• Acid pKa: 3.8041072
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.34321558
• LogD (pH = 7.4): -1.2190473
• Log P: 2.0414443
• Molar Refractivity: 52.145 cm^3
• Polarizability: 19.844398 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.332

Product Information

• Purity: 95%