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

• ChemBase ID: 803147
• Molecular Formular: C4H4F3N3O
• Molecular Mass: 167.0892696
• Monoisotopic Mass: 167.03064642
• SMILES: C(N)c1onc(n1)C(F)(F)F
• Canonical SMILES: NCc1onc(n1)C(F)(F)F
• InChI: InChI=1S/C4H4F3N3O/c5-4(6,7)3-9-2(1-8)11-10-3/h1,8H2
• InChIKey: VSMJCPURCKGNMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 944905-93-5

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.91511905
• LogD (pH = 7.4): 0.4982041
• Log P: 0.66885555
• Molar Refractivity: 30.1091 cm^3
• Polarizability: 10.538487 Å^3
• Polar Surface Area: 64.94 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%