[2-(trifluoromethyl)quinolin-5-yl]boronic acid

• ChemBase ID: 801744
• Molecular Formular: C10H7BF3NO2
• Molecular Mass: 240.9742896
• Monoisotopic Mass: 241.05219353
• SMILES: B(O)(O)c1c2c(ccc1)nc(cc2)C(F)(F)F
• Canonical SMILES: OB(c1cccc2c1ccc(n2)C(F)(F)F)O
• InChI: InChI=1S/C10H7BF3NO2/c12-10(13,14)9-5-4-6-7(11(16)17)2-1-3-8(6)15-9/h1-5,16-17H
• InChIKey: ZAXSWSBPFHJELI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(trifluoromethyl)quinolin-5-yl]boronic acid
• IUPAC Traditional name: 2-(trifluoromethyl)quinolin-5-ylboronic acid
• Synonyms: [2-(TRIFLUOROMETHYL)QUINOLIN-5-YL]BORONIC ACID

CALCULATED PROPERTIES

• Acid pKa: 8.593816
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.010752
• LogD (pH = 7.4): 2.9842985
• Log P: 3.0111
• Molar Refractivity: 50.1265 cm^3
• Polarizability: 21.207743 Å^3
• Polar Surface Area: 53.35 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%