2-[4-fluoro-3-(trifluoromethyl)phenyl]-N-methylpyrimidin-4-amine

• ChemBase编号: 331538
• 分子式: C12H9F4N3
• 平均质量: 271.2135728
• 单一同位素质量: 271.07326018
• SMILES: c1(C(F)(F)F)cc(c2nc(ccn2)NC)ccc1F
• Canonical SMILES: CNc1ccnc(n1)c1ccc(c(c1)C(F)(F)F)F
• InChI: InChI=1S/C12H9F4N3/c1-17-10-4-5-18-11(19-10)7-2-3-9(13)8(6-7)12(14,15)16/h2-6H,1H3,(H,17,18,19)
• InChIKey: MBROGNBUVOATHJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-fluoro-3-(trifluoromethyl)phenyl]-N-methylpyrimidin-4-amine
• IUPAC传统名: 2-[4-fluoro-3-(trifluoromethyl)phenyl]-N-methylpyrimidin-4-amine
• 别名: 2-[4-fluoro-3-(trifluoromethyl)phenyl]-N-methylpyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.2443092
• LogD (pH = 7.4): 3.5991752
• Log P: 3.6063447
• 摩尔折射率: 74.8308 cm^3
• 极化性: 22.654942 Å^3
• 极化表面积: 37.81 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.99
• LOG S: -3.73
• 极化表面积: 37.81 Å^2
• 可自由旋转的化学键: 3