4-{3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl}piperidine

• ChemBase ID: 10539
• Molecular Formular: C14H14F3N3O
• Molecular Mass: 297.2756696
• Monoisotopic Mass: 297.10889674
• SMILES: o1c(nc(n1)c1cccc(c1)C(F)(F)F)C1CCNCC1
• Canonical SMILES: FC(c1cccc(c1)c1noc(n1)C1CCNCC1)(F)F
• InChI: InChI=1S/C14H14F3N3O/c15-14(16,17)11-3-1-2-10(8-11)12-19-13(21-20-12)9-4-6-18-7-5-9/h1-3,8-9,18H,4-7H2
• InChIKey: FUFZNHHSSMCXCZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl}piperidine
• IUPAC Traditional name: 4-{3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl}piperidine
• Synonyms: 5-(Piperidin-4-yl)-3-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole; 4-{3-[3-(Trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl}piperidine; 4-{3-[3-(Trifluoromethyl)phenyl]-[1,2,4]-oxadiazol-5-yl}piperidine; 4-(3-[3-(TRIFLUOROMETHYL)PHENYL]-1,2,4-OXADIAZOL-5-YL)PIPERIDINE

Database IDs

• CAS Number: 606103-16-6
• MDL Number: MFCD03424498
• PubChem SID: 160973846
• PubChem CID: 2778960

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.06252434
• LogD (pH = 7.4): 0.95005083
• Log P: 3.2515326
• Molar Refractivity: 82.9312 cm^3
• Polarizability: 26.741758 Å^3
• Polar Surface Area: 50.95 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 69-71°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 98%