5-(trifluoromethyl)-1,2,4-oxadiazol-3-amine

• ChemBase ID: 72185
• Molecular Formular: C3H2F3N3O
• Molecular Mass: 153.0626896
• Monoisotopic Mass: 153.01499636
• SMILES: c1(nc(no1)N)C(F)(F)F
• Canonical SMILES: FC(c1onc(n1)N)(F)F
• InChI: InChI=1S/C3H2F3N3O/c4-3(5,6)1-8-2(7)9-10-1/h(H2,7,9)
• InChIKey: PCOKNKJYNNUWEU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(trifluoromethyl)-1,2,4-oxadiazol-3-amine
• IUPAC Traditional name: 5-(trifluoromethyl)-1,2,4-oxadiazol-3-amine
• Synonyms: 5-(Trifluoromethyl)-1,2,4-oxadiazol-3-amine

Database IDs

• MDL Number: MFCD20720492
• PubChem SID: 162104050
• PubChem CID: 11600703

CALCULATED PROPERTIES

• Acid pKa: 12.72746
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.756525
• LogD (pH = 7.4): 0.7565231
• Log P: 0.75652504
• Molar Refractivity: 26.7714 cm^3
• Polarizability: 8.541164 Å^3
• Polar Surface Area: 64.94 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT