[2-fluoro-6-(trifluoromethyl)pyridin-3-yl]boronic acid

• ChemBase ID: 291597
• Molecular Formular: C6H4BF4NO2
• Molecular Mass: 208.9060728
• Monoisotopic Mass: 209.02712165
• SMILES: FC(c1ccc(B(O)O)c(F)n1)(F)F
• Canonical SMILES: OB(c1ccc(nc1F)C(F)(F)F)O
• InChI: InChI=1S/C6H4BF4NO2/c8-5-3(7(13)14)1-2-4(12-5)6(9,10)11/h1-2,13-14H
• InChIKey: JLKCXRRPVZUFJB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-fluoro-6-(trifluoromethyl)pyridin-3-yl]boronic acid
• IUPAC Traditional name: 2-fluoro-6-(trifluoromethyl)pyridin-3-ylboronic acid
• Synonyms: (2-Fluoro-6-(trifluoromethyl)pyridin-3-yl)boronic acid

Database IDs

• CAS Number: 1150114-63-8
• MDL Number: MFCD12025974
• PubChem SID: 180677128
• PubChem CID: 46739473

CALCULATED PROPERTIES

• Acid pKa: 7.813679
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.2044075
• LogD (pH = 7.4): 2.0653245
• Log P: 2.2065
• Molar Refractivity: 35.2794 cm^3
• Polarizability: 13.977775 Å^3
• Polar Surface Area: 53.35 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%