3-(aminomethyl)-N-{[3-(trifluoromethyl)phenyl]methyl}-1,2,4-oxadiazole-5-carboxamide

• ChemBase ID: 33462
• Molecular Formular: C12H11F3N4O2
• Molecular Mass: 300.2365496
• Monoisotopic Mass: 300.08341027
• SMILES: c1(nc(no1)CN)C(=O)NCc1cc(C(F)(F)F)ccc1
• Canonical SMILES: NCc1noc(n1)C(=O)NCc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C12H11F3N4O2/c13-12(14,15)8-3-1-2-7(4-8)6-17-10(20)11-18-9(5-16)19-21-11/h1-4H,5-6,16H2,(H,17,20)
• InChIKey: YTVLIVRDXROOQL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(aminomethyl)-N-{[3-(trifluoromethyl)phenyl]methyl}-1,2,4-oxadiazole-5-carboxamide
• IUPAC Traditional name: 3-(aminomethyl)-N-{[3-(trifluoromethyl)phenyl]methyl}-1,2,4-oxadiazole-5-carboxamide
• Synonyms: 3-(Aminomethyl)-N-[3-(trifluoromethyl)benzyl]-1,2,4-oxadiazole-5-carboxamide

Database IDs

• MDL Number: MFCD12026805
• PubChem SID: 160996769
• PubChem CID: 25219221

CALCULATED PROPERTIES

• Acid pKa: 11.758433
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.22571985
• LogD (pH = 7.4): 1.2196248
• Log P: 1.407956
• Molar Refractivity: 68.6968 cm^3
• Polarizability: 24.448011 Å^3
• Polar Surface Area: 94.04 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false