1-(carboxymethyl)-2,2,3,3-tetrafluorocyclobutane-1-carboxylic acid

• ChemBase ID: 232746
• Molecular Formular: C7H6F4O4
• Molecular Mass: 230.1137528
• Monoisotopic Mass: 230.02022155
• SMILES: C1(C(C(C1)(F)F)(F)F)(C(=O)O)CC(=O)O
• Canonical SMILES: OC(=O)C1(CC(=O)O)CC(C1(F)F)(F)F
• InChI: InChI=1S/C7H6F4O4/c8-6(9)2-5(4(14)15,1-3(12)13)7(6,10)11/h1-2H2,(H,12,13)(H,14,15)
• InChIKey: YPKRJRDYSVNZCP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(carboxymethyl)-2,2,3,3-tetrafluorocyclobutane-1-carboxylic acid
• IUPAC Traditional name: 1-(carboxymethyl)-2,2,3,3-tetrafluorocyclobutane-1-carboxylic acid
• Synonyms: 1-(carboxymethyl)-2,2,3,3-tetrafluorocyclobutanecarboxylic acid

Database IDs

• MDL Number: MFCD03468837
• PubChem SID: 164288656
• PubChem CID: 3782586

CALCULATED PROPERTIES

• Acid pKa: 3.4464226
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.8125244
• LogD (pH = 7.4): -4.9123483
• Log P: 0.8088995
• Molar Refractivity: 35.8097 cm^3
• Polarizability: 13.983519 Å^3
• Polar Surface Area: 74.6 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.889

Product Information

• Purity: 95%