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

• ChemBase ID: 61598
• Molecular Formular: C8H11ClF3N3O
• Molecular Mass: 257.6406496
• Monoisotopic Mass: 257.05427433
• SMILES: c1(nc(no1)C1CNCCC1)C(F)(F)F.Cl
• Canonical SMILES: FC(c1onc(n1)C1CCCNC1)(F)F.Cl
• InChI: InChI=1S/C8H10F3N3O.ClH/c9-8(10,11)7-13-6(14-15-7)5-2-1-3-12-4-5;/h5,12H,1-4H2;1H
• InChIKey: FBEYDTRBWPVWFJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD19686126
• PubChem SID: 162027339
• PubChem CID: 56773844

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.5045344
• LogD (pH = 7.4): -0.19766162
• Log P: 1.7405179
• Molar Refractivity: 47.027 cm^3
• Polarizability: 16.818613 Å^3
• Polar Surface Area: 50.95 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 136 - 137 °C; 136-137°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%