3-[(4-fluorophenyl)methyl]-5-(pyrrolidin-2-yl)-1,2,4-oxadiazole hydrochloride

• ChemBase ID: 273373
• Molecular Formular: C13H15ClFN3O
• Molecular Mass: 283.7291032
• Monoisotopic Mass: 283.08876802
• SMILES: n1c(onc1Cc1ccc(F)cc1)C1NCCC1.Cl
• Canonical SMILES: Fc1ccc(cc1)Cc1noc(n1)C1CCCN1.Cl
• InChI: InChI=1S/C13H14FN3O.ClH/c14-10-5-3-9(4-6-10)8-12-16-13(18-17-12)11-2-1-7-15-11;/h3-6,11,15H,1-2,7-8H2;1H
• InChIKey: SQGRADVFJPPHGN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD18483330
• PubChem SID: 164329283
• PubChem CID: 54592820

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.006365809
• LogD (pH = 7.4): 1.7595043
• Log P: 2.4989207
• Molar Refractivity: 66.0981 cm^3
• Polarizability: 24.645824 Å^3
• Polar Surface Area: 50.95 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 89 - 91°C
• Hydrophobicity(logP): 1.496

Product Information

• Purity: 95%