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

• ChemBase ID: 801491
• Molecular Formular: C5H4BF3N2O2
• Molecular Mass: 191.9036696
• Monoisotopic Mass: 192.03179244
• SMILES: B(O)(O)c1c(ncnc1)C(F)(F)F
• Canonical SMILES: OB(c1cncnc1C(F)(F)F)O
• InChI: InChI=1S/C5H4BF3N2O2/c7-5(8,9)4-3(6(12)13)1-10-2-11-4/h1-2,12-13H
• InChIKey: LOZOSZJKDACYGH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(trifluoromethyl)pyrimidin-5-yl]boronic acid
• IUPAC Traditional name: 4-(trifluoromethyl)pyrimidin-5-ylboronic acid
• Synonyms: 4-(TRIFLUOROMETHYL)PYRIMIDINE-5-BORONIC ACID

CALCULATED PROPERTIES

• Acid pKa: 7.6634583
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.78554463
• LogD (pH = 7.4): 0.60007846
• Log P: 0.7885
• Molar Refractivity: 32.8695 cm^3
• Polarizability: 13.288533 Å^3
• Polar Surface Area: 66.24 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%