2-chloro-6-phenyl-3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pyridine

• ChemBase ID: 50745
• Molecular Formular: C14H7ClF3N3O
• Molecular Mass: 325.6730896
• Monoisotopic Mass: 325.0229742
• SMILES: c1(nc(c2c(nc(cc2)c2ccccc2)Cl)no1)C(F)(F)F
• Canonical SMILES: Clc1nc(ccc1c1noc(n1)C(F)(F)F)c1ccccc1
• InChI: InChI=1S/C14H7ClF3N3O/c15-11-9(12-20-13(22-21-12)14(16,17)18)6-7-10(19-11)8-4-2-1-3-5-8/h1-7H
• InChIKey: MWCZTICCTDGJJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-6-phenyl-3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pyridine
• IUPAC Traditional name: 2-chloro-6-phenyl-3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pyridine
• Synonyms: 2-Chloro-6-phenyl-3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pyridine

Database IDs

• MDL Number: MFCD14581650
• PubChem SID: 162055508
• PubChem CID: 45588055

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.0895762
• LogD (pH = 7.4): 5.0895767
• Log P: 5.0895767
• Molar Refractivity: 86.0095 cm^3
• Polarizability: 28.81586 Å^3
• Polar Surface Area: 51.81 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 134 - 135 °C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%