{2-[6-(trifluoromethyl)pyridin-3-yl]cyclopropyl}boronic acid

• ChemBase ID: 800582
• Molecular Formular: C9H9BF3NO2
• Molecular Mass: 230.9794696
• Monoisotopic Mass: 231.06784359
• SMILES: B(O)(O)C1C(C1)c1cnc(cc1)C(F)(F)F
• Canonical SMILES: OB(C1CC1c1ccc(nc1)C(F)(F)F)O
• InChI: InChI=1S/C9H9BF3NO2/c11-9(12,13)8-2-1-5(4-14-8)6-3-7(6)10(15)16/h1-2,4,6-7,15-16H,3H2
• InChIKey: JZYSVJCETUACIX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {2-[6-(trifluoromethyl)pyridin-3-yl]cyclopropyl}boronic acid
• IUPAC Traditional name: 2-[6-(trifluoromethyl)pyridin-3-yl]cyclopropylboronic acid
• Synonyms: TRANS-2-[6-(TRIFLUOROMETHYL)PYRIDIN-3-YL]CYCLOPROPANEBORONIC ACID

CALCULATED PROPERTIES

• Acid pKa: 8.80208
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.086297
• LogD (pH = 7.4): 2.0698178
• Log P: 2.0866
• Molar Refractivity: 45.9005 cm^3
• Polarizability: 18.64025 Å^3
• Polar Surface Area: 53.35 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%