{2-[5-(2-fluorophenoxymethyl)-1,2,4-oxadiazol-3-yl]ethyl}(methyl)amine hydrochloride

• ChemBase ID: 55784
• Molecular Formular: C12H15ClFN3O2
• Molecular Mass: 287.7178032
• Monoisotopic Mass: 287.08368264
• SMILES: n1oc(nc1CCNC)COc1c(cccc1)F.Cl
• Canonical SMILES: CNCCc1noc(n1)COc1ccccc1F.Cl
• InChI: InChI=1S/C12H14FN3O2.ClH/c1-14-7-6-11-15-12(18-16-11)8-17-10-5-3-2-4-9(10)13;/h2-5,14H,6-8H2,1H3;1H
• InChIKey: GHGGFBKMZBQPJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {2-[5-(2-fluorophenoxymethyl)-1,2,4-oxadiazol-3-yl]ethyl}(methyl)amine hydrochloride
• IUPAC Traditional name: {2-[5-(2-fluorophenoxymethyl)-1,2,4-oxadiazol-3-yl]ethyl}(methyl)amine hydrochloride
• Synonyms: (2-{5-[(2-Fluorophenoxy)methyl]-1,2,4-oxadiazol-3-yl}ethyl)methylamine hydrochloride

Database IDs

• MDL Number: MFCD19103422
• PubChem SID: 162060547
• PubChem CID: 56773754

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.4312605
• LogD (pH = 7.4): -0.14835984
• Log P: 1.8219379
• Molar Refractivity: 64.7514 cm^3
• Polarizability: 24.253994 Å^3
• Polar Surface Area: 60.18 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false