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

• ChemBase ID: 307255
• Molecular Formular: C4H4F3N3O
• Molecular Mass: 167.0892696
• Monoisotopic Mass: 167.03064642
• SMILES: c1(nc(no1)CN)C(F)(F)F
• Canonical SMILES: NCc1noc(n1)C(F)(F)F
• InChI: InChI=1S/C4H4F3N3O/c5-4(6,7)3-9-2(1-8)10-11-3/h1,8H2
• InChIKey: WMAOXYRYNOOQMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD21364384

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