3-(4-fluorophenyl)-2,2-dimethylpropanoic acid

• ChemBase ID: 292437
• Molecular Formular: C11H13FO2
• Molecular Mass: 196.2181232
• Monoisotopic Mass: 196.08995788
• SMILES: CC(C)(Cc1ccc(F)cc1)C(=O)O
• Canonical SMILES: OC(=O)C(Cc1ccc(cc1)F)(C)C
• InChI: InChI=1S/C11H13FO2/c1-11(2,10(13)14)7-8-3-5-9(12)6-4-8/h3-6H,7H2,1-2H3,(H,13,14)
• InChIKey: UOEYQQNZSXPUOA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-fluorophenyl)-2,2-dimethylpropanoic acid
• IUPAC Traditional name: 3-(4-fluorophenyl)-2,2-dimethylpropanoic acid
• Synonyms: 3-(4-Fluorophenyl)-2,2-dimethylpropanoic acid

Database IDs

• CAS Number: 676621-96-8
• PubChem SID: 180677968
• PubChem CID: 22350209

CALCULATED PROPERTIES

• Acid pKa: 4.2136116
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.9914534
• LogD (pH = 7.4): 0.2731164
• Log P: 3.2972653
• Molar Refractivity: 51.2585 cm^3
• Polarizability: 19.729177 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%