2-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]piperidine hydrochloride

• ChemBase ID: 62872
• Molecular Formular: C8H11ClF3N3O
• Molecular Mass: 257.6406496
• Monoisotopic Mass: 257.05427433
• SMILES: c1(nc(no1)C1NCCCC1)C(F)(F)F.Cl
• Canonical SMILES: FC(c1onc(n1)C1CCCCN1)(F)F.Cl
• InChI: InChI=1S/C8H10F3N3O.ClH/c9-8(10,11)7-13-6(14-15-7)5-3-1-2-4-12-5;/h5,12H,1-4H2;1H
• InChIKey: ASZYTLDYPZQUKO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]piperidine hydrochloride
• IUPAC Traditional name: 2-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]piperidine hydrochloride
• Synonyms: 2-(5-Trifluoromethyl-[1,2,4]oxadiazol-3-yl)-piperidine hydrochloride

Database IDs

• MDL Number: MFCD21606140
• PubChem SID: 162028611
• PubChem CID: 66570790

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.61354125
• LogD (pH = 7.4): 1.91026
• Log P: 2.0307808
• Molar Refractivity: 46.771 cm^3
• Polarizability: 16.884357 Å^3
• Polar Surface Area: 50.95 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false