2,6-bis(trifluoromethyl)pyridin-4-ol

• ChemBase ID: 814114
• Molecular Formular: C7H3F6NO
• Molecular Mass: 231.0952392
• Monoisotopic Mass: 231.01188304
• SMILES: n1c(cc(cc1C(F)(F)F)O)C(F)(F)F
• Canonical SMILES: Oc1cc(nc(c1)C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C7H3F6NO/c8-6(9,10)4-1-3(15)2-5(14-4)7(11,12)13/h1-2H,(H,14,15)
• InChIKey: LISDCCRNXLFXDB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-bis(trifluoromethyl)pyridin-4-ol
• IUPAC Traditional name: 2,6-bis(trifluoromethyl)pyridin-4-ol
• Synonyms: 2,6-bis(trifluoromethyl)pyridin-4-ol

Database IDs

• CAS Number: 43150-55-6

CALCULATED PROPERTIES

• Acid pKa: 9.15018
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.9793105
• LogD (pH = 7.4): 2.9719086
• Log P: 2.9794056
• Molar Refractivity: 37.0854 cm^3
• Polarizability: 13.2685795 Å^3
• Polar Surface Area: 33.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%