methyl[2-(2-methyl-1H-imidazol-1-yl)ethyl](3,3,3-trifluoro-2-methylpropyl)amine

• ChemBase编号: 699195
• 分子式: C11H18F3N3
• 平均质量: 249.2759296
• 单一同位素质量: 249.14528225
• SMILES: C(C(CN(CCn1c(ncc1)C)C)C)(F)(F)F
• Canonical SMILES: CN(CC(C(F)(F)F)C)CCn1ccnc1C
• InChI: InChI=1S/C11H18F3N3/c1-9(11(12,13)14)8-16(3)6-7-17-5-4-15-10(17)2/h4-5,9H,6-8H2,1-3H3
• InChIKey: YKJUKQVPAIZEAW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[2-(2-methyl-1H-imidazol-1-yl)ethyl](3,3,3-trifluoro-2-methylpropyl)amine
• IUPAC传统名: methyl[2-(2-methylimidazol-1-yl)ethyl](3,3,3-trifluoro-2-methylpropyl)amine
• 别名: 3,3,3-trifluoro-N,2-dimethyl-N-[2-(2-methyl-1H-imidazol-1-yl)ethyl]propan-1-amine

理论计算性质

JChem

• LogD (pH = 7.4): 0.76373345
• Log P: 1.7546694
• 摩尔折射率: 60.8944 cm^3
• 极化性: 22.525267 Å^3
• 极化表面积: 21.06 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -1.6536236

Provided by Chembridge

• Log P: 1.55
• LOG S: -1.33
• 极化表面积: 21.06 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 2
• 质子供体: 0