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

• ChemBase ID: 285473
• Molecular Formular: C11H13FO2
• Molecular Mass: 196.2181232
• Monoisotopic Mass: 196.08995788
• SMILES: C(=O)(CC(Cc1cc(F)ccc1)C)O
• Canonical SMILES: CC(Cc1cccc(c1)F)CC(=O)O
• InChI: InChI=1S/C11H13FO2/c1-8(6-11(13)14)5-9-3-2-4-10(12)7-9/h2-4,7-8H,5-6H2,1H3,(H,13,14)
• InChIKey: FYEXALRDBDWCEW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD20731267
• PubChem SID: 180671004
• PubChem CID: 56828175

CALCULATED PROPERTIES

• Acid pKa: 4.305281
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.7102509
• LogD (pH = 7.4): -0.029289583
• Log P: 2.9298525
• Molar Refractivity: 51.3326 cm^3
• Polarizability: 19.72927 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.824

Product Information

• Purity: 95%