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

• ChemBase ID: 246752
• Molecular Formular: C3H2F3N3O
• Molecular Mass: 153.0626896
• Monoisotopic Mass: 153.01499636
• SMILES: c1(nc(on1)N)C(F)(F)F
• Canonical SMILES: Nc1onc(n1)C(F)(F)F
• InChI: InChI=1S/C3H2F3N3O/c4-3(5,6)1-8-2(7)10-9-1/h(H2,7,8,9)
• InChIKey: JLJOXFKBHBRFNH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD20697766
• PubChem SID: 164302662
• PubChem CID: 71758068

CALCULATED PROPERTIES

• Acid pKa: 11.101293
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2774497
• LogD (pH = 7.4): 1.2773682
• Log P: 1.2774508
• Molar Refractivity: 26.4824 cm^3
• Polarizability: 8.541927 Å^3
• Polar Surface Area: 64.94 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 97 - 99°C
• Hydrophobicity(logP): 0.388

Product Information

• Purity: 95%