2-(difluoromethoxy)-5-[4-(trifluoromethoxy)phenyl]pyridine

• ChemBase ID: 797097
• Molecular Formular: C13H8F5NO2
• Molecular Mass: 305.200136
• Monoisotopic Mass: 305.0475196
• SMILES: n1c(ccc(c1)c1ccc(cc1)OC(F)(F)F)OC(F)F
• Canonical SMILES: FC(Oc1ccc(cn1)c1ccc(cc1)OC(F)(F)F)F
• InChI: InChI=1S/C13H8F5NO2/c14-12(15)20-11-6-3-9(7-19-11)8-1-4-10(5-2-8)21-13(16,17)18/h1-7,12H
• InChIKey: IWSLSJNTXHKLIR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(difluoromethoxy)-5-[4-(trifluoromethoxy)phenyl]pyridine
• IUPAC Traditional name: 2-(difluoromethoxy)-5-[4-(trifluoromethoxy)phenyl]pyridine
• Synonyms: 2-(DifluoroMethoxy)-5-(4-(trifluoroMethoxy)phenyl)pyridine

Database IDs

• CAS Number: 1261728-42-0

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.1973777
• LogD (pH = 7.4): 5.197454
• Log P: 5.197455
• Molar Refractivity: 58.8932 cm^3
• Polarizability: 24.337446 Å^3
• Polar Surface Area: 31.35 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Purity: 97%