5-(azetidin-3-yl)-3-(trifluoromethyl)-1,2,4-oxadiazole

• ChemBase ID: 116141
• Molecular Formular: C6H6F3N3O
• Molecular Mass: 193.1265496
• Monoisotopic Mass: 193.04629649
• SMILES: c1(nc(on1)C1CNC1)C(F)(F)F
• Canonical SMILES: FC(c1noc(n1)C1CNC1)(F)F
• InChI: InChI=1S/C6H6F3N3O/c7-6(8,9)5-11-4(13-12-5)3-1-10-2-3/h3,10H,1-2H2
• InChIKey: BVTRXHDZJOCKDV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(azetidin-3-yl)-3-(trifluoromethyl)-1,2,4-oxadiazole
• IUPAC Traditional name: 5-(azetidin-3-yl)-3-(trifluoromethyl)-1,2,4-oxadiazole
• Synonyms: 5-azetidin-3-yl-3-(trifluoromethyl)-1,2,4-oxadiazole hydrochloride

Database IDs

• PubChem SID: 162107059
• PubChem CID: 56766300

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.1229894
• LogD (pH = 7.4): -0.65471286
• Log P: 1.0459791
• Molar Refractivity: 37.671 cm^3
• Polarizability: 13.297647 Å^3
• Polar Surface Area: 50.95 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.12076

Product Information

• Purity: 95+%
• Salt Data: HCl