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

• ChemBase ID: 116470
• Molecular Formular: C8H3ClF3N3O
• Molecular Mass: 249.5771296
• Monoisotopic Mass: 248.99167407
• SMILES: c1(nc(no1)c1cnc(cc1)Cl)C(F)(F)F
• Canonical SMILES: Clc1ccc(cn1)c1noc(n1)C(F)(F)F
• InChI: InChI=1S/C8H3ClF3N3O/c9-5-2-1-4(3-13-5)6-14-7(16-15-6)8(10,11)12/h1-3H
• InChIKey: YCZNZYRQOVINBE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16653022
• PubChem SID: 162102160
• PubChem CID: 33678502

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.0455084
• LogD (pH = 7.4): 3.045509
• Log P: 3.045509
• Molar Refractivity: 61.2453 cm^3
• Polarizability: 18.266012 Å^3
• Polar Surface Area: 51.81 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.47076

Product Information

• Purity: 95+%