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

• ChemBase编号: 71643
• 分子式: C5H6F3N3O
• 平均质量: 181.1158496
• 单一同位素质量: 181.04629649
• SMILES: O1N=C(N=C(C1)NC)C(F)(F)F
• Canonical SMILES: CNC1=NC(=NOC1)C(F)(F)F
• InChI: InChI=1S/C5H6F3N3O/c1-9-3-2-12-11-4(10-3)5(6,7)8/h2H2,1H3,(H,9,10,11)
• InChIKey: YTICOGGPTKOIJO-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 162104007
• PubChem CID: 56763754

理论计算性质

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.14083196
• LogD (pH = 7.4): 0.14104962
• Log P: 0.14105241
• 摩尔折射率: 33.7407 cm^3
• 极化性: 12.2835 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