3-(difluoromethyl)-3-hydroxycyclobutane-1-carboxylic acid

• ChemBase ID: 242046
• Molecular Formular: C6H8F2O3
• Molecular Mass: 166.1227264
• Monoisotopic Mass: 166.04415056
• SMILES: OC(=O)C1CC(O)(C1)C(F)F
• Canonical SMILES: FC(C1(O)CC(C1)C(=O)O)F
• InChI: InChI=1S/C6H8F2O3/c7-5(8)6(11)1-3(2-6)4(9)10/h3,5,11H,1-2H2,(H,9,10)
• InChIKey: ZBNQUVQZVCNMIV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(difluoromethyl)-3-hydroxycyclobutane-1-carboxylic acid
• IUPAC Traditional name: 3-(difluoromethyl)-3-hydroxycyclobutane-1-carboxylic acid
• Synonyms: 3-(difluoromethyl)-3-hydroxycyclobutane-1-carboxylic acid

Database IDs

• MDL Number: MFCD22421915
• PubChem SID: 164297956
• PubChem CID: 71756934

CALCULATED PROPERTIES

• Acid pKa: 3.952856
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.5503883
• LogD (pH = 7.4): -3.181081
• Log P: 0.0044051046
• Molar Refractivity: 30.7634 cm^3
• Polarizability: 12.090689 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.281

Product Information

• Purity: 95%