3-hydroxy-3-(trifluoromethyl)cyclobutane-1-carboxylic acid

• ChemBase ID: 282214
• Molecular Formular: C6H7F3O3
• Molecular Mass: 184.1131896
• Monoisotopic Mass: 184.03472874
• SMILES: C1(C(F)(F)F)(CC(C(=O)O)C1)O
• Canonical SMILES: OC(=O)C1CC(C1)(O)C(F)(F)F
• InChI: InChI=1S/C6H7F3O3/c7-6(8,9)5(12)1-3(2-5)4(10)11/h3,12H,1-2H2,(H,10,11)
• InChIKey: PNVQKVUOLHLJTL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-hydroxy-3-(trifluoromethyl)cyclobutane-1-carboxylic acid
• IUPAC Traditional name: 3-hydroxy-3-(trifluoromethyl)cyclobutane-1-carboxylic acid
• Synonyms: 3-hydroxy-3-(trifluoromethyl)cyclobutane-1-carboxylic acid; 3-Hydroxy-3-(trifluoromethyl)cyclobutanecarboxylic acid

Database IDs

• CAS Number: 1163729-49-4
• MDL Number: MFCD11870383
• PubChem SID: 180667745
• PubChem CID: 50990534

CALCULATED PROPERTIES

• Acid pKa: 3.6388671
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.3646843
• LogD (pH = 7.4): -2.8359685
• Log P: 0.49316558
• Molar Refractivity: 31.6531 cm^3
• Polarizability: 12.1013155 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.409

Product Information

• Purity: 95%; 95+%