[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]boronic acid

• ChemBase ID: 807345
• Molecular Formular: C6H6BF3N2O3
• Molecular Mass: 221.9296496
• Monoisotopic Mass: 222.04235712
• SMILES: B(O)(O)c1cnc(nc1)OCC(F)(F)F
• Canonical SMILES: OB(c1cnc(nc1)OCC(F)(F)F)O
• InChI: InChI=1S/C6H6BF3N2O3/c8-6(9,10)3-15-5-11-1-4(2-12-5)7(13)14/h1-2,13-14H,3H2
• InChIKey: AQKQSXGEHZAYIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]boronic acid
• IUPAC Traditional name: 2-(2,2,2-trifluoroethoxy)pyrimidin-5-ylboronic acid
• Synonyms: 2-(2,2,2-TRIFLUOROETHOXY)PYRIMIDINE-5-BORONIC ACID

CALCULATED PROPERTIES

• Acid pKa: 8.192036
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.9083226
• LogD (pH = 7.4): 0.8445247
• Log P: 0.9092
• Molar Refractivity: 39.1271 cm^3
• Polarizability: 15.8584585 Å^3
• Polar Surface Area: 75.47 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%