2-chloro-N-[4-(trifluoromethoxy)phenyl]-4-(trifluoromethyl)pyrimidine-5-carboxamide

• ChemBase编号: 95713
• 分子式: C13H6ClF6N3O2
• 平均质量: 385.6490592
• 单一同位素质量: 385.00527345
• SMILES: n1c(ncc(c1C(F)(F)F)C(=O)Nc1ccc(cc1)OC(F)(F)F)Cl
• Canonical SMILES: Clc1ncc(c(n1)C(F)(F)F)C(=O)Nc1ccc(cc1)OC(F)(F)F
• InChI: InChI=1S/C13H6ClF6N3O2/c14-11-21-5-8(9(23-11)12(15,16)17)10(24)22-6-1-3-7(4-2-6)25-13(18,19)20/h1-5H,(H,22,24)
• InChIKey: XESQINSIUAOMJR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-N-[4-(trifluoromethoxy)phenyl]-4-(trifluoromethyl)pyrimidine-5-carboxamide
• IUPAC传统名: 2-chloro-N-[4-(trifluoromethoxy)phenyl]-4-(trifluoromethyl)pyrimidine-5-carboxamide
• 别名: N5-[4-(trifluoromethoxy)phenyl]-2-chloro-4-(trifluoromethyl)pyrimidine-5-carboxamide

登记号

• MDL号: MFCD00110993
• PubChem SID: 162082362
• PubChem CID: 2780276

理论计算性质

• Acid pKa: 10.295608
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.7449746
• LogD (pH = 7.4): 4.744457
• Log P: 4.744981
• 摩尔折射率: 72.4264 cm^3
• 极化性: 26.86145 Å^3
• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true