4-(2-fluorophenyl)-2-methylbutanoic acid

• ChemBase ID: 276383
• Molecular Formular: C11H13FO2
• Molecular Mass: 196.2181232
• Monoisotopic Mass: 196.08995788
• SMILES: C(=O)(C(CCc1c(F)cccc1)C)O
• Canonical SMILES: OC(=O)C(CCc1ccccc1F)C
• InChI: InChI=1S/C11H13FO2/c1-8(11(13)14)6-7-9-4-2-3-5-10(9)12/h2-5,8H,6-7H2,1H3,(H,13,14)
• InChIKey: PPQFXDWCDQTRGF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16304268
• PubChem SID: 164332293
• PubChem CID: 54594167

CALCULATED PROPERTIES

• Acid pKa: 4.2649527
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.9284022
• LogD (pH = 7.4): 0.19759087
• Log P: 3.1858196
• Molar Refractivity: 51.3585 cm^3
• Polarizability: 19.729221 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.734

Product Information

• Purity: 95%