[2-(2-methoxynaphthalen-1-yl)ethyl](4,4,4-trifluorobutan-2-yl)amine

• ChemBase编号: 610544
• 分子式: C17H20F3NO
• 平均质量: 311.3420096
• 单一同位素质量: 311.14969893
• SMILES: C(CC(NCCc1c2c(ccc1OC)cccc2)C)(F)(F)F
• Canonical SMILES: COc1ccc2c(c1CCNC(CC(F)(F)F)C)cccc2
• InChI: InChI=1S/C17H20F3NO/c1-12(11-17(18,19)20)21-10-9-15-14-6-4-3-5-13(14)7-8-16(15)22-2/h3-8,12,21H,9-11H2,1-2H3
• InChIKey: BUVNJYGLCJHOEQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [2-(2-methoxynaphthalen-1-yl)ethyl](4,4,4-trifluorobutan-2-yl)amine
• IUPAC传统名: [2-(2-methoxynaphthalen-1-yl)ethyl](4,4,4-trifluorobutan-2-yl)amine
• 别名: 4,4,4-trifluoro-N-[2-(2-methoxy-1-naphthyl)ethyl]butan-2-amine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.786801
• LogD (pH = 7.4): 2.1847503
• Log P: 3.9943168
• 摩尔折射率: 81.2951 cm^3
• 极化性: 31.926382 Å^3
• 极化表面积: 21.26 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.45
• LOG S: -3.41
• 极化表面积: 21.26 Å^2
• 可自由旋转的化学键: 6