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

• ChemBase ID: 10530
• Molecular Formular: C13H14FN3O
• Molecular Mass: 247.2681632
• Monoisotopic Mass: 247.1120903
• SMILES: o1c(nnc1C1CCNCC1)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)c1nnc(o1)C1CCNCC1
• InChI: InChI=1S/C13H14FN3O/c14-11-3-1-9(2-4-11)12-16-17-13(18-12)10-5-7-15-8-6-10/h1-4,10,15H,5-8H2
• InChIKey: OCVSOAJAJMMNGN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 493024-40-1
• MDL Number: MFCD03424488
• PubChem SID: 160973837
• PubChem CID: 2778957

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.8549093
• LogD (pH = 7.4): -0.97438335
• Log P: 1.3488003
• Molar Refractivity: 77.1739 cm^3
• Polarizability: 25.311272 Å^3
• Polar Surface Area: 50.95 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 93-96°C

Safety Information

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