N-[(2-chloro-6-fluorophenyl)methyl]-2-(trifluoromethyl)pyrimidin-4-amine

• ChemBase编号: 855719
• 分子式: C12H8ClF4N3
• 平均质量: 305.6586328
• 单一同位素质量: 305.03428783
• SMILES: n1c(C(F)(F)F)nccc1NCc1c(F)cccc1Cl
• Canonical SMILES: Fc1cccc(c1CNc1ccnc(n1)C(F)(F)F)Cl
• InChI: InChI=1S/C12H8ClF4N3/c13-8-2-1-3-9(14)7(8)6-19-10-4-5-18-11(20-10)12(15,16)17/h1-5H,6H2,(H,18,19,20)
• InChIKey: OCMSBZSBGORKFL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-chloro-6-fluorophenyl)methyl]-2-(trifluoromethyl)pyrimidin-4-amine
• IUPAC传统名: N-[(2-chloro-6-fluorophenyl)methyl]-2-(trifluoromethyl)pyrimidin-4-amine
• 别名: N-(2-chloro-6-fluorobenzyl)-2-(trifluoromethyl)pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 17.936996
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.2393665
• LogD (pH = 7.4): 4.2394185
• Log P: 4.2394195
• 摩尔折射率: 68.498 cm^3
• 极化性: 24.058325 Å^3
• 极化表面积: 37.81 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 1.83
• LOG S: -3.81
• 极化表面积: 37.81 Å^2
• 可自由旋转的化学键: 4