6-[4-(trifluoromethyl)phenyl]pyridin-2-ol

• ChemBase ID: 290849
• Molecular Formular: C12H8F3NO
• Molecular Mass: 239.1932296
• Monoisotopic Mass: 239.05579854
• SMILES: Oc1nc(c2ccc(C(F)(F)F)cc2)ccc1
• Canonical SMILES: FC(c1ccc(cc1)c1cccc(n1)O)(F)F
• InChI: InChI=1S/C12H8F3NO/c13-12(14,15)9-6-4-8(5-7-9)10-2-1-3-11(17)16-10/h1-7H,(H,16,17)
• InChIKey: DWKCKXNQFDMEDU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[4-(trifluoromethyl)phenyl]pyridin-2-ol
• IUPAC Traditional name: 6-[4-(trifluoromethyl)phenyl]pyridin-2-ol
• Synonyms: 6-(4-(Trifluoromethyl)phenyl)pyridin-2-ol

Database IDs

• CAS Number: 1111110-54-3
• PubChem SID: 180676380
• PubChem CID: 45788381

CALCULATED PROPERTIES

• Acid pKa: 11.672162
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.957302
• LogD (pH = 7.4): 3.9573658
• Log P: 3.9573898
• Molar Refractivity: 56.9334 cm^3
• Polarizability: 21.975185 Å^3
• Polar Surface Area: 33.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%