[1-(2,2,2-trifluoroethyl)-1H-pyrazol-4-yl]boronic acid

• ChemBase ID: 801879
• Molecular Formular: C5H6BF3N2O2
• Molecular Mass: 193.9195496
• Monoisotopic Mass: 194.0474425
• SMILES: B(O)(O)c1cnn(c1)CC(F)(F)F
• Canonical SMILES: OB(c1cnn(c1)CC(F)(F)F)O
• InChI: InChI=1S/C5H6BF3N2O2/c7-5(8,9)3-11-2-4(1-10-11)6(12)13/h1-2,12-13H,3H2
• InChIKey: VHDBEYOBWQKKMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1-(2,2,2-trifluoroethyl)-1H-pyrazol-4-yl]boronic acid
• IUPAC Traditional name: 1-(2,2,2-trifluoroethyl)pyrazol-4-ylboronic acid
• Synonyms: 1-(2,2,2-TRIFLUOROETHYL)-1H-PYRAZOL-4-YL-4-BORONIC ACID

Database IDs

• CAS Number: 1416786-60-1

CALCULATED PROPERTIES

• Acid pKa: 8.193726
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.8877991
• LogD (pH = 7.4): 0.82425106
• Log P: 0.8887
• Molar Refractivity: 44.957 cm^3
• Polarizability: 13.655196 Å^3
• Polar Surface Area: 58.28 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%