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

• ChemBase ID: 237246
• Molecular Formular: C11H13FO2
• Molecular Mass: 196.2181232
• Monoisotopic Mass: 196.08995788
• SMILES: C(=O)(C(c1ccc(cc1)F)C(C)C)O
• Canonical SMILES: CC(C(c1ccc(cc1)F)C(=O)O)C
• InChI: InChI=1S/C11H13FO2/c1-7(2)10(11(13)14)8-3-5-9(12)6-4-8/h3-7,10H,1-2H3,(H,13,14)
• InChIKey: YBQLHBYGMUXCEW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD01310986
• PubChem SID: 164293156
• PubChem CID: 9800518

CALCULATED PROPERTIES

• Acid pKa: 4.164976
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.6763835
• LogD (pH = 7.4): -0.02870865
• Log P: 3.02827
• Molar Refractivity: 51.3061 cm^3
• Polarizability: 19.727459 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 59 - 61°C
• Hydrophobicity(logP): 2.794

Product Information

• Purity: 95%