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

• ChemBase ID: 807350
• Molecular Formular: C5H4BF3N2O3
• Molecular Mass: 207.9030696
• Monoisotopic Mass: 208.02670706
• SMILES: B(O)(O)c1cnc(nc1)OC(F)(F)F
• Canonical SMILES: OB(c1cnc(nc1)OC(F)(F)F)O
• InChI: InChI=1S/C5H4BF3N2O3/c7-5(8,9)14-4-10-1-3(2-11-4)6(12)13/h1-2,12-13H
• InChIKey: XCKVUVPMEHWNDX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(trifluoromethoxy)pyrimidin-5-yl]boronic acid
• IUPAC Traditional name: 2-(trifluoromethoxy)pyrimidin-5-ylboronic acid
• Synonyms: [2-(TRIFLUOROMETHOXY)PYRIMIDIN-5-YL]BORONIC ACID

CALCULATED PROPERTIES

• Acid pKa: 8.128648
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.8683854
• LogD (pH = 7.4): 1.7953781
• Log P: 1.8694
• Molar Refractivity: 30.2841 cm^3
• Polarizability: 14.109064 Å^3
• Polar Surface Area: 75.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%