3-fluoro-3-(3-fluorophenyl)cyclobutane-1-carboxylic acid

• ChemBase ID: 244054
• Molecular Formular: C11H10F2O2
• Molecular Mass: 212.1927064
• Monoisotopic Mass: 212.064886
• SMILES: C1(CC(C(=O)O)C1)(c1cc(F)ccc1)F
• Canonical SMILES: OC(=O)C1CC(C1)(F)c1cccc(c1)F
• InChI: InChI=1S/C11H10F2O2/c12-9-3-1-2-8(4-9)11(13)5-7(6-11)10(14)15/h1-4,7H,5-6H2,(H,14,15)
• InChIKey: MEFWWHBANNSXPS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-fluoro-3-(3-fluorophenyl)cyclobutane-1-carboxylic acid
• IUPAC Traditional name: 3-fluoro-3-(3-fluorophenyl)cyclobutane-1-carboxylic acid
• Synonyms: 3-fluoro-3-(3-fluorophenyl)cyclobutane-1-carboxylic acid

Database IDs

• MDL Number: MFCD22628434
• PubChem SID: 164299964
• PubChem CID: 71757401

CALCULATED PROPERTIES

• Acid pKa: 4.0074387
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.7939948
• LogD (pH = 7.4): -0.85845166
• Log P: 2.2963362
• Molar Refractivity: 49.3399 cm^3
• Polarizability: 18.821095 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.313

Product Information

• Purity: 95%