2-[4-chloro-3-(trifluoromethyl)phenyl]-2,3-dihydro-1H-isoindol-1-imine hydrobromide

• ChemBase编号: 229719
• 分子式: C15H11BrClF3N2
• 平均质量: 391.6134496
• 单一同位素质量: 389.9746227
• SMILES: N1(C(=N)c2c(C1)cccc2)c1cc(C(F)(F)F)c(cc1)Cl.Br
• Canonical SMILES: N=C1N(Cc2c1cccc2)c1ccc(c(c1)C(F)(F)F)Cl.Br
• InChI: InChI=1S/C15H10ClF3N2.BrH/c16-13-6-5-10(7-12(13)15(17,18)19)21-8-9-3-1-2-4-11(9)14(21)20;/h1-7,20H,8H2;1H
• InChIKey: CAMRFAHHWFYPAC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-chloro-3-(trifluoromethyl)phenyl]-2,3-dihydro-1H-isoindol-1-imine hydrobromide
• IUPAC传统名: 2-[4-chloro-3-(trifluoromethyl)phenyl]-3H-isoindol-1-imine hydrobromide
• 别名: 2-[4-chloro-3-(trifluoromethyl)phenyl]isoindolin-1-imine hydrobromide

登记号

• MDL号: MFCD08447161
• PubChem SID: 164285629
• PubChem CID: 20847979

理论计算性质

• Acid pKa: 14.3732605
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.0691814
• LogD (pH = 7.4): 4.3528876
• Log P: 4.4818454
• 摩尔折射率: 87.6314 cm^3
• 极化性: 27.6745 Å^3
• 极化表面积: 27.09 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 95%
• 成盐信息: HBr