1-[3-(trifluoromethyl)phenyl]cyclobutane-1-carboxylic acid

• ChemBase ID: 282963
• Molecular Formular: C12H11F3O2
• Molecular Mass: 244.2097496
• Monoisotopic Mass: 244.07111425
• SMILES: C(c1cc(C2(C(=O)O)CCC2)ccc1)(F)(F)F
• Canonical SMILES: OC(=O)C1(CCC1)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C12H11F3O2/c13-12(14,15)9-4-1-3-8(7-9)11(10(16)17)5-2-6-11/h1,3-4,7H,2,5-6H2,(H,16,17)
• InChIKey: OEIXASDDYLPZFJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(trifluoromethyl)phenyl]cyclobutane-1-carboxylic acid
• IUPAC Traditional name: 1-[3-(trifluoromethyl)phenyl]cyclobutane-1-carboxylic acid
• Synonyms: 1-[3-(trifluoromethyl)phenyl]cyclobutane-1-carboxylic acid

Database IDs

• MDL Number: MFCD11037070
• PubChem SID: 180668494
• PubChem CID: 22406871

CALCULATED PROPERTIES

• Acid pKa: 3.9728017
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.0330746
• LogD (pH = 7.4): 0.39422402
• Log P: 3.568686
• Molar Refractivity: 55.2136 cm^3
• Polarizability: 20.521317 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 92 - 94°C
• Hydrophobicity(logP): 3.2

Product Information

• Purity: 95%