3-(4-fluorophenyl)pentanedioic acid

• ChemBase ID: 289657
• Molecular Formular: C11H11FO4
• Molecular Mass: 226.2010432
• Monoisotopic Mass: 226.06413705
• SMILES: O=C(O)CC(c1ccc(F)cc1)CC(=O)O
• Canonical SMILES: OC(=O)CC(c1ccc(cc1)F)CC(=O)O
• InChI: InChI=1S/C11H11FO4/c12-9-3-1-7(2-4-9)8(5-10(13)14)6-11(15)16/h1-4,8H,5-6H2,(H,13,14)(H,15,16)
• InChIKey: CNZZQTFKXGQNLI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 3449-63-6
• PubChem SID: 180675188
• PubChem CID: 76990

CALCULATED PROPERTIES

• Acid pKa: 3.651294
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.4064775
• LogD (pH = 7.4): -4.680216
• Log P: 1.6096107
• Molar Refractivity: 52.998 cm^3
• Polarizability: 20.381237 Å^3
• Polar Surface Area: 74.6 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%