1-{[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]methyl}piperazine

• ChemBase ID: 58270
• Molecular Formular: C13H15FN4O
• Molecular Mass: 262.2828032
• Monoisotopic Mass: 262.12298934
• SMILES: n1c(noc1c1ccc(cc1)F)CN1CCNCC1
• Canonical SMILES: Fc1ccc(cc1)c1onc(n1)CN1CCNCC1
• InChI: InChI=1S/C13H15FN4O/c14-11-3-1-10(2-4-11)13-16-12(17-19-13)9-18-7-5-15-6-8-18/h1-4,15H,5-9H2
• InChIKey: IFNORVNMDHIXDR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]methyl}piperazine
• IUPAC Traditional name: 1-{[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]methyl}piperazine
• Synonyms: 1-{[5-(4-Fluorophenyl)-1,2,4-oxadiazol-3-yl]-methyl}piperazine

Database IDs

• MDL Number: MFCD12741841
• PubChem SID: 162063033
• PubChem CID: 42656756

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.3936062
• LogD (pH = 7.4): 0.0062036407
• Log P: 1.8136995
• Molar Refractivity: 80.8009 cm^3
• Polarizability: 26.916113 Å^3
• Polar Surface Area: 54.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false