[2-(trifluoromethyl)pyrimidin-5-yl]boronic acid

• ChemBase ID: 803622
• Molecular Formular: C5H4BF3N2O2
• Molecular Mass: 191.9036696
• Monoisotopic Mass: 192.03179244
• SMILES: B(O)(O)c1cnc(nc1)C(F)(F)F
• Canonical SMILES: OB(c1cnc(nc1)C(F)(F)F)O
• InChI: InChI=1S/C5H4BF3N2O2/c7-5(8,9)4-10-1-3(2-11-4)6(12)13/h1-2,12-13H
• InChIKey: OEZMIKKBMMAABO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(trifluoromethyl)pyrimidin-5-yl]boronic acid
• IUPAC Traditional name: 2-(trifluoromethyl)pyrimidin-5-ylboronic acid
• Synonyms: [2-(TRIFLUOROMETHYL)PYRIMIDIN-5-YL]BORANEDIOL

CALCULATED PROPERTIES

• Acid pKa: 7.991682
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.5397099
• LogD (pH = 7.4): 1.4425334
• Log P: 1.5411
• Molar Refractivity: 32.9024 cm^3
• Polarizability: 13.291193 Å^3
• Polar Surface Area: 66.24 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%