4-[2-fluoro-3-(trifluoromethyl)phenyl]-6-(methoxymethyl)pyrimidine

• ChemBase编号: 783831
• 分子式: C13H10F4N2O
• 平均质量: 286.2249128
• 单一同位素质量: 286.07292583
• SMILES: c1(C(F)(F)F)c(c(c2ncnc(c2)COC)ccc1)F
• Canonical SMILES: COCc1ncnc(c1)c1cccc(c1F)C(F)(F)F
• InChI: InChI=1S/C13H10F4N2O/c1-20-6-8-5-11(19-7-18-8)9-3-2-4-10(12(9)14)13(15,16)17/h2-5,7H,6H2,1H3
• InChIKey: CJJTYXLWOYZSJO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-fluoro-3-(trifluoromethyl)phenyl]-6-(methoxymethyl)pyrimidine
• IUPAC传统名: 4-[2-fluoro-3-(trifluoromethyl)phenyl]-6-(methoxymethyl)pyrimidine
• 别名: 4-[2-fluoro-3-(trifluoromethyl)phenyl]-6-(methoxymethyl)pyrimidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.060608
• LogD (pH = 7.4): 3.06061
• Log P: 3.0606103
• 摩尔折射率: 64.7215 cm^3
• 极化性: 24.670725 Å^3
• 极化表面积: 35.01 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: 3
• 质子供体: 0
• Log P: 2.81
• LOG S: -3.69
• 极化表面积: 35.01 Å^2
• 可自由旋转的化学键: 4