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

• ChemBase ID: 267057
• Molecular Formular: C11H11FO2
• Molecular Mass: 194.2022432
• Monoisotopic Mass: 194.07430781
• SMILES: C1(C(=O)O)CC(C1)c1cc(F)ccc1
• Canonical SMILES: OC(=O)C1CC(C1)c1cccc(c1)F
• InChI: InChI=1S/C11H11FO2/c12-10-3-1-2-7(6-10)8-4-9(5-8)11(13)14/h1-3,6,8-9H,4-5H2,(H,13,14)
• InChIKey: KZKUSODPOMRZBK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16040124
• PubChem SID: 164322967
• PubChem CID: 47002918

CALCULATED PROPERTIES

• Acid pKa: 4.08919
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.140481
• LogD (pH = 7.4): -0.5411586
• Log P: 2.5645442
• Molar Refractivity: 49.5039 cm^3
• Polarizability: 19.015604 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.27

Product Information

• Purity: 95%