3-cyclopropyl-3-(4-fluoro-3-methylphenyl)propanoic acid

• ChemBase ID: 165265
• Molecular Formular: C13H15FO2
• Molecular Mass: 222.2554032
• Monoisotopic Mass: 222.10560794
• SMILES: c1(c(ccc(c1)C(C1CC1)CC(=O)O)F)C
• Canonical SMILES: OC(=O)CC(c1ccc(c(c1)C)F)C1CC1
• InChI: InChI=1S/C13H15FO2/c1-8-6-10(4-5-12(8)14)11(7-13(15)16)9-2-3-9/h4-6,9,11H,2-3,7H2,1H3,(H,15,16)
• InChIKey: ZETKBLLILUCYPO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-cyclopropyl-3-(4-fluoro-3-methylphenyl)propanoic acid
• IUPAC Traditional name: 3-cyclopropyl-3-(4-fluoro-3-methylphenyl)propanoic acid
• Synonyms: 3-Cyclopropyl-3-(4-fluoro-3-methyphenyl)propanoic acid; β-Cyclopropyl-4-fluoro-3-methylbenzenepropanoic acid

Database IDs

• CAS Number: 1017330-08-3
• PubChem SID: 162259398
• PubChem CID: 24260172

CALCULATED PROPERTIES

• Acid pKa: 4.4090533
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.1433315
• LogD (pH = 7.4): 0.3855605
• Log P: 3.266567
• Molar Refractivity: 59.1202 cm^3
• Polarizability: 22.603842 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - C988715

An intermediate in the preparation of amide compounds for the treatment of CNS diseases and disorders.