N,6-dimethyl-3-(trifluoromethyl)-6H-1,2,4-oxadiazin-5-amine

• ChemBase ID: 71644
• Molecular Formular: C6H8F3N3O
• Molecular Mass: 195.1424296
• Monoisotopic Mass: 195.06194655
• SMILES: O1N=C(N=C(C1C)NC)C(F)(F)F
• Canonical SMILES: CNC1=NC(=NOC1C)C(F)(F)F
• InChI: InChI=1S/C6H8F3N3O/c1-3-4(10-2)11-5(12-13-3)6(7,8)9/h3H,1-2H3,(H,10,11,12)
• InChIKey: JEAMWJXRFXGHEU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,6-dimethyl-3-(trifluoromethyl)-6H-1,2,4-oxadiazin-5-amine
• IUPAC Traditional name: N,6-dimethyl-3-(trifluoromethyl)-6H-1,2,4-oxadiazin-5-amine
• Synonyms: N,6-Dimethyl-3-(trifluoromethyl)-6H-1,2,4-oxadiazin-5-amine

Database IDs

• PubChem SID: 162103670
• PubChem CID: 56763755

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.7095922
• LogD (pH = 7.4): 0.70981383
• Log P: 0.70981663
• Molar Refractivity: 38.2346 cm^3
• Polarizability: 14.033034 Å^3
• Polar Surface Area: 45.98 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT