2-(4-chloro-3,5-dimethylphenoxy)-N,N-dimethyl-5-(trifluoromethyl)aniline

• ChemBase编号: 95284
• 分子式: C17H17ClF3NO
• 平均质量: 343.7711896
• 单一同位素质量: 343.09507651
• SMILES: O(c1cc(c(c(c1)C)Cl)C)c1ccc(cc1N(C)C)C(F)(F)F
• Canonical SMILES: CN(c1cc(ccc1Oc1cc(C)c(c(c1)C)Cl)C(F)(F)F)C
• InChI: InChI=1S/C17H17ClF3NO/c1-10-7-13(8-11(2)16(10)18)23-15-6-5-12(17(19,20)21)9-14(15)22(3)4/h5-9H,1-4H3
• InChIKey: HHPNXIGWZXJQQL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-chloro-3,5-dimethylphenoxy)-N,N-dimethyl-5-(trifluoromethyl)aniline
• IUPAC传统名: 2-(4-chloro-3,5-dimethylphenoxy)-N,N-dimethyl-5-(trifluoromethyl)aniline
• 别名: N1,N1-dimethyl-2-(4-chloro-3,5-dimethylphenoxy)-5-(trifluoromethyl)aniline

登记号

• MDL号: MFCD00097780
• PubChem SID: 162081934
• PubChem CID: 2779500

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 6.0902634
• LogD (pH = 7.4): 6.090312
• Log P: 6.090313
• 摩尔折射率: 87.5883 cm^3
• 极化性: 31.916443 Å^3
• 极化表面积: 12.47 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false