2-[(3-fluorophenyl)methyl]-2-methylpropanedioic acid

• ChemBase ID: 248837
• Molecular Formular: C11H11FO4
• Molecular Mass: 226.2010432
• Monoisotopic Mass: 226.06413705
• SMILES: C(C(=O)O)(C(=O)O)(Cc1cc(F)ccc1)C
• Canonical SMILES: Fc1cccc(c1)CC(C(=O)O)(C(=O)O)C
• InChI: InChI=1S/C11H11FO4/c1-11(9(13)14,10(15)16)6-7-3-2-4-8(12)5-7/h2-5H,6H2,1H3,(H,13,14)(H,15,16)
• InChIKey: KBRFXQNXOJLPLQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3-fluorophenyl)methyl]-2-methylpropanedioic acid
• IUPAC Traditional name: 2-[(3-fluorophenyl)methyl]-2-methylpropanedioic acid
• Synonyms: 2-[(3-fluorophenyl)methyl]-2-methylpropanedioic acid

Database IDs

• PubChem SID: 164304747
• PubChem CID: 71758603

CALCULATED PROPERTIES

• Acid pKa: 2.4825447
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.5036095
• LogD (pH = 7.4): -2.3124855
• Log P: 2.488958
• Molar Refractivity: 52.9757 cm^3
• Polarizability: 20.381594 Å^3
• Polar Surface Area: 74.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 150 - 152°C
• Hydrophobicity(logP): 1.467

Product Information

• Purity: 95%