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

• ChemBase ID: 803179
• Molecular Formular: C5H6F3N3O
• Molecular Mass: 181.1158496
• Monoisotopic Mass: 181.04629649
• SMILES: C(Cc1onc(n1)C(F)(F)F)N
• Canonical SMILES: NCCc1onc(n1)C(F)(F)F
• InChI: InChI=1S/C5H6F3N3O/c6-5(7,8)4-10-3(1-2-9)12-11-4/h1-2,9H2
• InChIKey: FDQLQPFHPYLRNB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]ethan-1-amine
• IUPAC Traditional name: 2-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]ethanamine
• Synonyms: 2-[3-(TRIFLUOROMETHYL)-1,2,4-OXADIAZOL-5-YL]ETHANAMINE

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.217766
• LogD (pH = 7.4): -0.88254184
• Log P: 0.8596359
• Molar Refractivity: 34.8085 cm^3
• Polarizability: 12.207104 Å^3
• Polar Surface Area: 64.94 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%