2-(difluoromethyl)cyclobutane-1-carboxylic acid

• ChemBase ID: 240150
• Molecular Formular: C6H8F2O2
• Molecular Mass: 150.1233264
• Monoisotopic Mass: 150.04923594
• SMILES: C1(C(CC1)C(F)F)C(=O)O
• Canonical SMILES: FC(C1CCC1C(=O)O)F
• InChI: InChI=1S/C6H8F2O2/c7-5(8)3-1-2-4(3)6(9)10/h3-5H,1-2H2,(H,9,10)
• InChIKey: CTNBXQCALVHSKS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(difluoromethyl)cyclobutane-1-carboxylic acid
• IUPAC Traditional name: 2-(difluoromethyl)cyclobutane-1-carboxylic acid
• Synonyms: 2-(difluoromethyl)cyclobutane-1-carboxylic acid

Database IDs

• MDL Number: MFCD22392069
• PubChem SID: 164296060
• PubChem CID: 71756472

CALCULATED PROPERTIES

• Acid pKa: 4.062342
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.4783273
• LogD (pH = 7.4): -2.1508276
• Log P: 0.9714004
• Molar Refractivity: 29.3675 cm^3
• Polarizability: 11.3433695 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.384

Product Information

• Purity: 95%