[2-(trifluoroacetyl)pyridin-4-yl]boronic acid

• ChemBase ID: 807302
• Molecular Formular: C7H5BF3NO3
• Molecular Mass: 218.9257096
• Monoisotopic Mass: 219.03145809
• SMILES: B(O)(O)c1cc(ncc1)C(=O)C(F)(F)F
• Canonical SMILES: OB(c1ccnc(c1)C(=O)C(F)(F)F)O
• InChI: InChI=1S/C7H5BF3NO3/c9-7(10,11)6(13)5-3-4(8(14)15)1-2-12-5/h1-3,14-15H
• InChIKey: JCUPTTRMSGGKLE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(trifluoroacetyl)pyridin-4-yl]boronic acid
• IUPAC Traditional name: 2-(trifluoroacetyl)pyridin-4-ylboronic acid
• Synonyms: 2-(TRIFLUOROACETYL)PYRIDINE-4-BORONIC ACID

CALCULATED PROPERTIES

• Acid pKa: 8.402308
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.1462593
• LogD (pH = 7.4): 1.1058284
• Log P: 1.1468
• Molar Refractivity: 39.4876 cm^3
• Polarizability: 16.016973 Å^3
• Polar Surface Area: 70.42 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%