2-(5-fluoro-2-methylphenoxy)-2-phenylethan-1-amine

• ChemBase编号: 808902
• 分子式: C15H16FNO
• 平均质量: 245.2920432
• 单一同位素质量: 245.12159236
• SMILES: NCC(c1ccccc1)Oc1c(ccc(c1)F)C
• Canonical SMILES: NCC(c1ccccc1)Oc1cc(F)ccc1C
• InChI: InChI=1S/C15H16FNO/c1-11-7-8-13(16)9-14(11)18-15(10-17)12-5-3-2-4-6-12/h2-9,15H,10,17H2,1H3
• InChIKey: VHLRBDVORPCFCU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-fluoro-2-methylphenoxy)-2-phenylethan-1-amine
• IUPAC传统名: 2-(5-fluoro-2-methylphenoxy)-2-phenylethanamine
• 别名: 2-(5-FLUORO-2-METHYL-PHENOXY)-2-PHENYL-ETHYLAMINE

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.55248946
• LogD (pH = 7.4): 1.8612002
• Log P: 3.4589543
• 摩尔折射率: 70.0114 cm^3
• 极化性: 27.217081 Å^3
• 极化表面积: 35.25 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 98%