[(2,6-dichloropyridin-4-yl)methylidene]amino 2-(trifluoromethyl)benzoate

• ChemBase编号: 96100
• 分子式: C14H7Cl2F3N2O2
• 平均质量: 363.1187896
• 单一同位素质量: 361.98366749
• SMILES: n1c(cc(cc1Cl)/C=N/OC(=O)c1c(cccc1)C(F)(F)F)Cl
• Canonical SMILES: Clc1cc(/C=N/OC(=O)c2ccccc2C(F)(F)F)cc(n1)Cl
• InChI: InChI=1S/C14H7Cl2F3N2O2/c15-11-5-8(6-12(16)21-11)7-20-23-13(22)9-3-1-2-4-10(9)14(17,18)19/h1-7H
• InChIKey: FEEXRNSPVKXXCJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(2,6-dichloropyridin-4-yl)methylidene]amino 2-(trifluoromethyl)benzoate
• IUPAC传统名: [(2,6-dichloropyridin-4-yl)methylidene]amino 2-(trifluoromethyl)benzoate
• 别名: 2,6-dichloro-4-[({[2-(trifluoromethyl)benzoyl]oxy}imino)methyl]pyridine

登记号

• MDL号: MFCD09998136
• PubChem SID: 162082749
• PubChem CID: 5709344

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 5.2009144
• LogD (pH = 7.4): 5.200915
• Log P: 5.2009153
• 摩尔折射率: 81.8347 cm^3
• 极化性: 29.404102 Å^3
• 极化表面积: 51.55 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false