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

• ChemBase ID: 60392
• Molecular Formular: C5H6F3N3O
• Molecular Mass: 181.1158496
• Monoisotopic Mass: 181.04629649
• SMILES: c1(nc(on1)CNC)C(F)(F)F
• Canonical SMILES: CNCc1onc(n1)C(F)(F)F
• InChI: InChI=1S/C5H6F3N3O/c1-9-2-3-10-4(11-12-3)5(6,7)8/h9H,2H2,1H3
• InChIKey: ZQTUIJDDWMATEM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD19103368
• PubChem SID: 162026133
• PubChem CID: 56760730

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.4410181
• LogD (pH = 7.4): 0.9170419
• Log P: 1.0607564
• Molar Refractivity: 34.8837 cm^3
• Polarizability: 12.269004 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