4-{5-fluoro-2-[4-fluoro-2-(trifluoromethyl)phenyl]pyrimidin-4-yl}morpholine

• ChemBase编号: 612535
• 分子式: C15H12F5N3O
• 平均质量: 345.267296
• 单一同位素质量: 345.09005312
• SMILES: n1c(c(cnc1c1c(C(F)(F)F)cc(cc1)F)F)N1CCOCC1
• Canonical SMILES: Fc1ccc(c(c1)C(F)(F)F)c1ncc(c(n1)N1CCOCC1)F
• InChI: InChI=1S/C15H12F5N3O/c16-9-1-2-10(11(7-9)15(18,19)20)13-21-8-12(17)14(22-13)23-3-5-24-6-4-23/h1-2,7-8H,3-6H2
• InChIKey: UJBDUUFCYNJDPR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{5-fluoro-2-[4-fluoro-2-(trifluoromethyl)phenyl]pyrimidin-4-yl}morpholine
• IUPAC传统名: 4-{5-fluoro-2-[4-fluoro-2-(trifluoromethyl)phenyl]pyrimidin-4-yl}morpholine
• 别名: 4-{5-fluoro-2-[4-fluoro-2-(trifluoromethyl)phenyl]pyrimidin-4-yl}morpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.104471
• LogD (pH = 7.4): 4.1064897
• Log P: 4.1065154
• 摩尔折射率: 88.3565 cm^3
• 极化性: 28.008537 Å^3
• 极化表面积: 38.25 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: 3
• 质子供体: 0
• Log P: 2.85
• LOG S: -4.15
• 极化表面积: 38.25 Å^2
• 可自由旋转的化学键: 3