2-(difluoromethoxy)-5-[3-(trifluoromethyl)phenyl]pyridine

• ChemBase ID: 796723
• Molecular Formular: C13H8F5NO
• Molecular Mass: 289.200736
• Monoisotopic Mass: 289.05260498
• SMILES: n1c(ccc(c1)c1cc(ccc1)C(F)(F)F)OC(F)F
• Canonical SMILES: FC(Oc1ccc(cn1)c1cccc(c1)C(F)(F)F)F
• InChI: InChI=1S/C13H8F5NO/c14-12(15)20-11-5-4-9(7-19-11)8-2-1-3-10(6-8)13(16,17)18/h1-7,12H
• InChIKey: XNCTUIQIOIVXNS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(difluoromethoxy)-5-[3-(trifluoromethyl)phenyl]pyridine
• IUPAC Traditional name: 2-(difluoromethoxy)-5-[3-(trifluoromethyl)phenyl]pyridine
• Synonyms: 2-(DifluoroMethoxy)-5-(3-(trifluoroMethyl)phenyl)pyridine

Database IDs

• CAS Number: 1261628-34-

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.6441174
• LogD (pH = 7.4): 4.644191
• Log P: 4.6441917
• Molar Refractivity: 61.7966 cm^3
• Polarizability: 23.551971 Å^3
• Polar Surface Area: 22.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%