4-(3-fluorophenyl)-2-methylbutanoic acid

• ChemBase ID: 282850
• Molecular Formular: C11H13FO2
• Molecular Mass: 196.2181232
• Monoisotopic Mass: 196.08995788
• SMILES: C(=O)(C(CCc1cc(F)ccc1)C)O
• Canonical SMILES: OC(=O)C(CCc1cccc(c1)F)C
• InChI: InChI=1S/C11H13FO2/c1-8(11(13)14)5-6-9-3-2-4-10(12)7-9/h2-4,7-8H,5-6H2,1H3,(H,13,14)
• InChIKey: ILSDTZATDNBILC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-fluorophenyl)-2-methylbutanoic acid
• IUPAC Traditional name: 4-(3-fluorophenyl)-2-methylbutanoic acid
• Synonyms: 4-(3-fluorophenyl)-2-methylbutanoic acid

Database IDs

• MDL Number: MFCD20501939
• PubChem SID: 180668381
• PubChem CID: 54595556

CALCULATED PROPERTIES

• Acid pKa: 4.264707
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.9281713
• LogD (pH = 7.4): 0.19741596
• Log P: 3.1858196
• Molar Refractivity: 51.3585 cm^3
• Polarizability: 19.729305 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%