N,N-dimethyl-6-{4-[(1E)-(2-methylhydrazin-1-ylidene)methyl]phenyl}-4-(trifluoromethyl)pyridin-2-amine

• ChemBase编号: 54091
• 分子式: C16H17F3N4
• 平均质量: 322.3281896
• 单一同位素质量: 322.14053122
• SMILES: c1c(nc(cc1C(F)(F)F)c1ccc(cc1)/C=N/NC)N(C)C
• Canonical SMILES: CN/N=C/c1ccc(cc1)c1nc(cc(c1)C(F)(F)F)N(C)C
• InChI: InChI=1S/C16H17F3N4/c1-20-21-10-11-4-6-12(7-5-11)14-8-13(16(17,18)19)9-15(22-14)23(2)3/h4-10,20H,1-3H3/b21-10+
• InChIKey: KSIVONIKNQUNKR-UFFVCSGVSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-6-{4-[(1E)-(2-methylhydrazin-1-ylidene)methyl]phenyl}-4-(trifluoromethyl)pyridin-2-amine
• IUPAC传统名: N,N-dimethyl-6-{4-[(1E)-(2-methylhydrazin-1-ylidene)methyl]phenyl}-4-(trifluoromethyl)pyridin-2-amine
• 别名: Dimethyl-{6-[4-(methyl-hydrazonomethyl)-phenyl]-4-trifluoromethyl-pyridin-2-yl}-amine

登记号

• MDL号: MFCD18384856
• PubChem SID: 162058854
• PubChem CID: 56832331

理论计算性质

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.7007687
• LogD (pH = 7.4): 4.0153723
• Log P: 4.0213633
• 摩尔折射率: 96.8338 cm^3
• 极化性: 31.961489 Å^3
• 极化表面积: 40.52 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false

产品相关信息

• 纯度: 95+%