4-chloro-2-{[4-(trifluoromethyl)phenyl]methoxy}pyridine

• ChemBase ID: 796959
• Molecular Formular: C13H9ClF3NO
• Molecular Mass: 287.6648696
• Monoisotopic Mass: 287.03247625
• SMILES: n1c(cc(cc1)Cl)OCc1ccc(cc1)C(F)(F)F
• Canonical SMILES: FC(c1ccc(cc1)COc1nccc(c1)Cl)(F)F
• InChI: InChI=1S/C13H9ClF3NO/c14-11-5-6-18-12(7-11)19-8-9-1-3-10(4-2-9)13(15,16)17/h1-7H,8H2
• InChIKey: KJMDCTJZZJFMLU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-2-{[4-(trifluoromethyl)phenyl]methoxy}pyridine
• IUPAC Traditional name: 4-chloro-2-{[4-(trifluoromethyl)phenyl]methoxy}pyridine
• Synonyms: 4-Chloro-2-((4-(trifluoroMethyl)benzyl)oxy)pyridine

Database IDs

• CAS Number: 1346707-20-7

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.398641
• LogD (pH = 7.4): 4.398725
• Log P: 4.398726
• Molar Refractivity: 66.0689 cm^3
• Polarizability: 24.57793 Å^3
• Polar Surface Area: 22.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%