N-{2-[(4,4,4-trifluorobutan-2-yl)amino]ethyl}pyridin-3-amine

• ChemBase编号: 821885
• 分子式: C11H16F3N3
• 平均质量: 247.2600496
• 单一同位素质量: 247.12963219
• SMILES: C(CC(NCCNc1cnccc1)C)(F)(F)F
• Canonical SMILES: CC(CC(F)(F)F)NCCNc1cccnc1
• InChI: InChI=1S/C11H16F3N3/c1-9(7-11(12,13)14)16-5-6-17-10-3-2-4-15-8-10/h2-4,8-9,16-17H,5-7H2,1H3
• InChIKey: WZUSLJOQHIVJRW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(4,4,4-trifluorobutan-2-yl)amino]ethyl}pyridin-3-amine
• IUPAC传统名: N-{2-[(4,4,4-trifluorobutan-2-yl)amino]ethyl}pyridin-3-amine
• 别名: N-pyridin-3-yl-N'-(3,3,3-trifluoro-1-methylpropyl)ethane-1,2-diamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.9325967
• LogD (pH = 7.4): -0.031779762
• Log P: 1.3069637
• 摩尔折射率: 61.14 cm^3
• 极化性: 22.403141 Å^3
• 极化表面积: 36.95 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: 2
• Log P: 1.51
• LOG S: -1.28
• 极化表面积: 36.95 Å^2
• 可自由旋转的化学键: 6