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

• ChemBase ID: 55798
• Molecular Formular: C13H15ClF3N3O2
• Molecular Mass: 337.7253096
• Monoisotopic Mass: 337.08048908
• SMILES: n1oc(nc1CCNC)COc1cc(ccc1)C(F)(F)F.Cl
• Canonical SMILES: CNCCc1noc(n1)COc1cccc(c1)C(F)(F)F.Cl
• InChI: InChI=1S/C13H14F3N3O2.ClH/c1-17-6-5-11-18-12(21-19-11)8-20-10-4-2-3-9(7-10)13(14,15)16;/h2-4,7,17H,5-6,8H2,1H3;1H
• InChIKey: NSHNBMLTWPCAQQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl(2-{5-[3-(trifluoromethyl)phenoxymethyl]-1,2,4-oxadiazol-3-yl}ethyl)amine hydrochloride
• IUPAC Traditional name: methyl(2-{5-[3-(trifluoromethyl)phenoxymethyl]-1,2,4-oxadiazol-3-yl}ethyl)amine hydrochloride
• Synonyms: N-Methyl-2-(5-{[3-(trifluoromethyl)phenoxy]methyl} -1,2,4-oxadiazol-3-yl)ethanamine hydrochloride

Database IDs

• MDL Number: MFCD19103437
• PubChem SID: 162060561
• PubChem CID: 56773767

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.6999074
• LogD (pH = 7.4): 0.5829931
• Log P: 2.553291
• Molar Refractivity: 70.5087 cm^3
• Polarizability: 25.760334 Å^3
• Polar Surface Area: 60.18 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false