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

• ChemBase编号: 71644
• 分子式: C6H8F3N3O
• 平均质量: 195.1424296
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: N,6-dimethyl-3-(trifluoromethyl)-6H-1,2,4-oxadiazin-5-amine
• IUPAC传统名: N,6-dimethyl-3-(trifluoromethyl)-6H-1,2,4-oxadiazin-5-amine
• 别名: N,6-Dimethyl-3-(trifluoromethyl)-6H-1,2,4-oxadiazin-5-amine

登记号

• PubChem SID: 162103670
• PubChem CID: 56763755

理论计算性质

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7095922
• LogD (pH = 7.4): 0.70981383
• Log P: 0.70981663
• 摩尔折射率: 38.2346 cm^3
• 极化性: 14.033034 Å^3
• 极化表面积: 45.98 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT