5-(azetidin-3-yl)-3-[3-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole

• ChemBase ID: 115870
• Molecular Formular: C12H10F3N3O2
• Molecular Mass: 285.2219096
• Monoisotopic Mass: 285.07251124
• SMILES: n1c(noc1C1CNC1)c1cc(OC(F)(F)F)ccc1
• Canonical SMILES: FC(Oc1cccc(c1)c1noc(n1)C1CNC1)(F)F
• InChI: InChI=1S/C12H10F3N3O2/c13-12(14,15)19-9-3-1-2-7(4-9)10-17-11(20-18-10)8-5-16-6-8/h1-4,8,16H,5-6H2
• InChIKey: XYGHKYQOYLMSLN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(azetidin-3-yl)-3-[3-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole
• IUPAC Traditional name: 5-(azetidin-3-yl)-3-[3-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole
• Synonyms: 5-azetidin-3-yl-3-[3-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole hydrochloride

Database IDs

• MDL Number: MFCD16652995
• PubChem SID: 162101461
• PubChem CID: 49657880

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.22714502
• LogD (pH = 7.4): 1.6844612
• Log P: 3.4028208
• Molar Refractivity: 70.5178 cm^3
• Polarizability: 23.89836 Å^3
• Polar Surface Area: 60.18 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.58176

Product Information

• Purity: 95+%
• Salt Data: HCl