1-(3,5-difluorophenyl)cyclobutane-1-carboxylic acid

• ChemBase ID: 802698
• Molecular Formular: C11H10F2O2
• Molecular Mass: 212.1927064
• Monoisotopic Mass: 212.064886
• SMILES: C1(CCC1)(C(=O)O)c1cc(cc(c1)F)F
• Canonical SMILES: OC(=O)C1(CCC1)c1cc(F)cc(c1)F
• InChI: InChI=1S/C11H10F2O2/c12-8-4-7(5-9(13)6-8)11(10(14)15)2-1-3-11/h4-6H,1-3H2,(H,14,15)
• InChIKey: CPMKQTLHCVUBED-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3,5-difluorophenyl)cyclobutane-1-carboxylic acid
• IUPAC Traditional name: 1-(3,5-difluorophenyl)cyclobutane-1-carboxylic acid
• Synonyms: 1-(3,5-DIFLUOROPHENYL)CYCLOBUTANECARBOXYLIC ACID

CALCULATED PROPERTIES

• Polarizability: 18.796251 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Molar Refractivity: 49.6727 cm^3
• Acid pKa: 3.5384772
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.0215876
• LogD (pH = 7.4): -0.38729224
• Log P: 2.9762414

PROPERTIES

Product Information

• Purity: 98%