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

• ChemBase ID: 309017
• Molecular Formular: C5H6F3N3O
• Molecular Mass: 181.1158496
• Monoisotopic Mass: 181.04629649
• SMILES: c1(nc(no1)CCN)C(F)(F)F
• Canonical SMILES: NCCc1noc(n1)C(F)(F)F
• InChI: InChI=1S/C5H6F3N3O/c6-5(7,8)4-10-3(1-2-9)11-12-4/h1-2,9H2
• InChIKey: BZYISIFGPPISQN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD20502398

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.2350774
• LogD (pH = 7.4): -0.94747955
• Log P: 0.8596359
• Molar Refractivity: 34.8085 cm^3
• Polarizability: 12.2067795 Å^3
• Polar Surface Area: 64.94 Å^2