2-(difluoromethoxy)-5-(trifluoromethyl)pyridine

• ChemBase ID: 796377
• Molecular Formular: C7H4F5NO
• Molecular Mass: 213.104776
• Monoisotopic Mass: 213.02130485
• SMILES: n1c(ccc(c1)C(F)(F)F)OC(F)F
• Canonical SMILES: FC(Oc1ccc(cn1)C(F)(F)F)F
• InChI: InChI=1S/C7H4F5NO/c8-6(9)14-5-2-1-4(3-13-5)7(10,11)12/h1-3,6H
• InChIKey: IMVNNCWNERPLNP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1214328-65-0

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.996951
• LogD (pH = 7.4): 2.9969661
• Log P: 2.9969664
• Molar Refractivity: 36.6604 cm^3
• Polarizability: 13.274204 Å^3
• Polar Surface Area: 22.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%