[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]methanamine hydrochloride

• ChemBase ID: 72188
• Molecular Formular: C4H5ClF3N3O
• Molecular Mass: 203.5502096
• Monoisotopic Mass: 203.00732414
• SMILES: c1(nc(no1)CN)C(F)(F)F.Cl
• Canonical SMILES: NCc1noc(n1)C(F)(F)F.Cl
• InChI: InChI=1S/C4H4F3N3O.ClH/c5-4(6,7)3-9-2(1-8)10-11-3;/h1,8H2;1H
• InChIKey: FRWGOUAWGVYBNE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]methanamine hydrochloride
• IUPAC Traditional name: [5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]methanamine hydrochloride
• Synonyms: {[5-(Trifluoromethyl)-1,2,4-oxadiazol-3-yl]methyl}amine hydrochloride

Database IDs

• PubChem SID: 162104077
• PubChem CID: 66686733

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.2453005
• LogD (pH = 7.4): 0.35221335
• Log P: 0.66885555
• Molar Refractivity: 30.1091 cm^3
• Polarizability: 10.5385685 Å^3
• Polar Surface Area: 64.94 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT