N-{[2-(trifluoromethoxy)phenyl]methylidene}-3-(trifluoromethyl)aniline

• ChemBase编号: 96383
• 分子式: C15H9F6NO
• 平均质量: 333.2284792
• 单一同位素质量: 333.05883323
• SMILES: O(c1ccccc1/C=N/c1cccc(c1)C(F)(F)F)C(F)(F)F
• Canonical SMILES: FC(Oc1ccccc1/C=N/c1cccc(c1)C(F)(F)F)(F)F
• InChI: InChI=1S/C15H9F6NO/c16-14(17,18)11-5-3-6-12(8-11)22-9-10-4-1-2-7-13(10)23-15(19,20)21/h1-9H
• InChIKey: OOXDXZKIQKXLDX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(trifluoromethoxy)phenyl]methylidene}-3-(trifluoromethyl)aniline
• IUPAC传统名: N-{[2-(trifluoromethoxy)phenyl]methylidene}-3-(trifluoromethyl)aniline
• 别名: N1-[2-(trifluoromethoxy)benzylidene]-3-(trifluoromethyl)aniline

登记号

• MDL号: MFCD00177135
• PubChem SID: 162083032
• PubChem CID: 2781421

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 6.156429
• LogD (pH = 7.4): 6.1564665
• Log P: 6.156467
• 摩尔折射率: 70.4316 cm^3
• 极化性: 25.610748 Å^3
• 极化表面积: 21.59 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false