2-chloro-4-{5-[2-(trifluoromethoxy)phenyl]-1,3,4-oxadiazol-2-yl}pyridine

• ChemBase ID: 96700
• Molecular Formular: C14H7ClF3N3O2
• Molecular Mass: 341.6724896
• Monoisotopic Mass: 341.01788882
• SMILES: o1c(nnc1c1cc(ncc1)Cl)c1ccccc1OC(F)(F)F
• Canonical SMILES: Clc1nccc(c1)c1nnc(o1)c1ccccc1OC(F)(F)F
• InChI: InChI=1S/C14H7ClF3N3O2/c15-11-7-8(5-6-19-11)12-20-21-13(22-12)9-3-1-2-4-10(9)23-14(16,17)18/h1-7H
• InChIKey: JCXYXSXDCXQVDE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-4-{5-[2-(trifluoromethoxy)phenyl]-1,3,4-oxadiazol-2-yl}pyridine
• IUPAC Traditional name: 2-chloro-4-{5-[2-(trifluoromethoxy)phenyl]-1,3,4-oxadiazol-2-yl}pyridine
• Synonyms: 2-Chloro-4-{5-[2-(trifluoromethoxy)phenyl]-1,3,4-oxadiazol-2-yl}pyridine

Database IDs

• MDL Number: MFCD02180823
• PubChem SID: 162083349
• PubChem CID: 2781939

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.041887
• LogD (pH = 7.4): 4.0418873
• Log P: 4.0418873
• Molar Refractivity: 93.9663 cm^3
• Polarizability: 28.95091 Å^3
• Polar Surface Area: 61.04 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant