[5-(trifluoroacetyl)pyridin-3-yl]boronic acid

• ChemBase ID: 806848
• Molecular Formular: C7H5BF3NO3
• Molecular Mass: 218.9257096
• Monoisotopic Mass: 219.03145809
• SMILES: B(O)(O)c1cncc(c1)C(=O)C(F)(F)F
• Canonical SMILES: OB(c1cncc(c1)C(=O)C(F)(F)F)O
• InChI: InChI=1S/C7H5BF3NO3/c9-7(10,11)6(13)4-1-5(8(14)15)3-12-2-4/h1-3,14-15H
• InChIKey: CDXOOLIZHDAJLF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [5-(trifluoroacetyl)pyridin-3-yl]boronic acid
• IUPAC Traditional name: 5-(trifluoroacetyl)pyridin-3-ylboronic acid
• Synonyms: [5-(TRIFLUOROACETYL)PYRIDIN-3-YL]BORONIC ACID

CALCULATED PROPERTIES

• Acid pKa: 8.217517
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.74669194
• LogD (pH = 7.4): 0.68646234
• Log P: 0.7477
• Molar Refractivity: 39.8596 cm^3
• Polarizability: 16.011663 Å^3
• Polar Surface Area: 70.42 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%