(5-methyl-1,2,4-oxadiazol-3-yl)[2-(trifluoromethoxy)phenyl]methanamine hydrochloride

• ChemBase ID: 273634
• Molecular Formular: C11H11ClF3N3O2
• Molecular Mass: 309.6721496
• Monoisotopic Mass: 309.04918895
• SMILES: c1(nc(on1)C)C(c1c(OC(F)(F)F)cccc1)N.Cl
• Canonical SMILES: Cc1onc(n1)C(c1ccccc1OC(F)(F)F)N.Cl
• InChI: InChI=1S/C11H10F3N3O2.ClH/c1-6-16-10(17-19-6)9(15)7-4-2-3-5-8(7)18-11(12,13)14;/h2-5,9H,15H2,1H3;1H
• InChIKey: XXHAMDXAVCGBAP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5-methyl-1,2,4-oxadiazol-3-yl)[2-(trifluoromethoxy)phenyl]methanamine hydrochloride
• IUPAC Traditional name: (5-methyl-1,2,4-oxadiazol-3-yl)[2-(trifluoromethoxy)phenyl]methanamine hydrochloride
• Synonyms: (5-methyl-1,2,4-oxadiazol-3-yl)[2-(trifluoromethoxy)phenyl]methanamine hydrochloride

Database IDs

• MDL Number: MFCD18785526
• PubChem SID: 164329544
• PubChem CID: 54592887

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.9959811
• LogD (pH = 7.4): 3.0251808
• Log P: 3.0829103
• Molar Refractivity: 56.5271 cm^3
• Polarizability: 22.177687 Å^3
• Polar Surface Area: 74.17 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 180 - 182°C
• Hydrophobicity(logP): 1.091

Product Information

• Purity: 95%