methyl[2-(oxan-4-yl)ethyl][(2,3,4-trifluorophenyl)methyl]amine

• ChemBase编号: 744295
• 分子式: C15H20F3NO
• 平均质量: 287.3206096
• 单一同位素质量: 287.14969893
• SMILES: c1(c(c(CN(CCC2CCOCC2)C)ccc1F)F)F
• Canonical SMILES: CN(Cc1ccc(c(c1F)F)F)CCC1CCOCC1
• InChI: InChI=1S/C15H20F3NO/c1-19(7-4-11-5-8-20-9-6-11)10-12-2-3-13(16)15(18)14(12)17/h2-3,11H,4-10H2,1H3
• InChIKey: HWQKKVOFIOHHBM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[2-(oxan-4-yl)ethyl][(2,3,4-trifluorophenyl)methyl]amine
• IUPAC传统名: methyl[2-(oxan-4-yl)ethyl][(2,3,4-trifluorophenyl)methyl]amine
• 别名: N-methyl-2-(tetrahydro-2H-pyran-4-yl)-N-(2,3,4-trifluorobenzyl)ethanamine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.8087808
• LogD (pH = 7.4): 2.5496182
• Log P: 3.1311502
• 摩尔折射率: 73.2214 cm^3
• 极化性: 27.461544 Å^3
• 极化表面积: 12.47 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.62
• LOG S: -2.52
• 极化表面积: 12.47 Å^2
• 可自由旋转的化学键: 5