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

• ChemBase ID: 267225
• Molecular Formular: C13H15ClFN3O
• Molecular Mass: 283.7291032
• Monoisotopic Mass: 283.08876802
• SMILES: n1c(noc1C1CNCCC1)c1cc(F)ccc1.Cl
• Canonical SMILES: Fc1cccc(c1)c1noc(n1)C1CCCNC1.Cl
• InChI: InChI=1S/C13H14FN3O.ClH/c14-11-5-1-3-9(7-11)12-16-13(18-17-12)10-4-2-6-15-8-10;/h1,3,5,7,10,15H,2,4,6,8H2;1H
• InChIKey: MHJCNXNXZIBVHW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16040154
• PubChem SID: 164323135
• PubChem CID: 47002963

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.56732666
• LogD (pH = 7.4): 0.770789
• Log P: 2.666119
• Molar Refractivity: 77.0199 cm^3
• Polarizability: 25.312168 Å^3
• Polar Surface Area: 50.95 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 203 - 205°C
• Hydrophobicity(logP): 1.86

Product Information

• Purity: 95%