methyl({1-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]ethyl})amine

• ChemBase ID: 60393
• Molecular Formular: C6H8F3N3O
• Molecular Mass: 195.1424296
• Monoisotopic Mass: 195.06194655
• SMILES: c1(nc(on1)C(NC)C)C(F)(F)F
• Canonical SMILES: CNC(c1onc(n1)C(F)(F)F)C
• InChI: InChI=1S/C6H8F3N3O/c1-3(10-2)4-11-5(12-13-4)6(7,8)9/h3,10H,1-2H3
• InChIKey: YTQCAWOTIRJHDK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl({1-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]ethyl})amine
• IUPAC Traditional name: methyl({1-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]ethyl})amine
• Synonyms: N-Methyl-1-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]ethanamine

Database IDs

• MDL Number: MFCD19103369
• PubChem SID: 162026134
• PubChem CID: 56760731

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.012229458
• LogD (pH = 7.4): 1.4192452
• Log P: 1.5852523
• Molar Refractivity: 39.3776 cm^3
• Polarizability: 14.018017 Å^3
• Polar Surface Area: 50.95 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false