6-methoxy-3-(trifluoromethyl)-2,3,4,5-tetrahydropyridine

• ChemBase编号: 267423
• 分子式: C7H10F3NO
• 平均质量: 181.1556096
• 单一同位素质量: 181.07144861
• SMILES: C(C1CN=C(CC1)OC)(F)(F)F
• Canonical SMILES: COC1=NCC(CC1)C(F)(F)F
• InChI: InChI=1S/C7H10F3NO/c1-12-6-3-2-5(4-11-6)7(8,9)10/h5H,2-4H2,1H3
• InChIKey: TZUAWIBCIKFDHL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methoxy-3-(trifluoromethyl)-2,3,4,5-tetrahydropyridine
• IUPAC传统名: 2-methoxy-5-(trifluoromethyl)-3,4,5,6-tetrahydropyridine
• 别名: 6-methoxy-3-(trifluoromethyl)-2,3,4,5-tetrahydropyridine

登记号

• MDL号: MFCD08444615
• PubChem SID: 164323333
• PubChem CID: 16228089

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 1.4345812
• LogD (pH = 7.4): 1.4364113
• Log P: 1.4364346
• 摩尔折射率: 37.3843 cm^3
• 极化性: 13.841127 Å^3
• 极化表面积: 21.59 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 1.106

产品相关信息

• 纯度: 95%