4-[(4-chloronaphthalen-1-yl)oxy]-3-(trifluoromethyl)aniline

• ChemBase编号: 20241
• 分子式: C17H11ClF3NO
• 平均质量: 337.7235496
• 单一同位素质量: 337.04812632
• SMILES: c1(C(F)(F)F)c(Oc2c3c(c(cc2)Cl)cccc3)ccc(c1)N
• Canonical SMILES: Nc1ccc(c(c1)C(F)(F)F)Oc1ccc(c2c1cccc2)Cl
• InChI: InChI=1S/C17H11ClF3NO/c18-14-6-8-15(12-4-2-1-3-11(12)14)23-16-7-5-10(22)9-13(16)17(19,20)21/h1-9H,22H2
• InChIKey: SEKPZDNQHIPSRK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(4-chloronaphthalen-1-yl)oxy]-3-(trifluoromethyl)aniline
• IUPAC传统名: 4-[(4-chloronaphthalen-1-yl)oxy]-3-(trifluoromethyl)aniline
• 别名: 4-[(4-Chloro-1-naphthyl)oxy]-3-(trifluoromethyl)-phenylamine

登记号

• MDL号: MFCD08687418
• PubChem SID: 160983548
• PubChem CID: 13245997

理论计算性质

• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 5.1124477
• LogD (pH = 7.4): 5.1159325
• Log P: 5.115977
• 摩尔折射率: 84.2279 cm^3
• 极化性: 32.132523 Å^3
• 极化表面积: 35.25 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: false

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false