6,7-dimethyl-2-(3,3,3-trifluoropropyl)-1H-1,3-benzodiazole

• ChemBase编号: 354473
• 分子式: C12H13F3N2
• 平均质量: 242.2402296
• 单一同位素质量: 242.10308309
• SMILES: n1c([nH]c2c1ccc(c2C)C)CCC(F)(F)F
• Canonical SMILES: Cc1ccc2c(c1C)[nH]c(n2)CCC(F)(F)F
• InChI: InChI=1S/C12H13F3N2/c1-7-3-4-9-11(8(7)2)17-10(16-9)5-6-12(13,14)15/h3-4H,5-6H2,1-2H3,(H,16,17)
• InChIKey: YILZTEIRIPQTSR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6,7-dimethyl-2-(3,3,3-trifluoropropyl)-1H-1,3-benzodiazole
• IUPAC传统名: 4,5-dimethyl-2-(3,3,3-trifluoropropyl)-3H-1,3-benzodiazole
• 别名: 6,7-dimethyl-2-(3,3,3-trifluoropropyl)-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 13.04949
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 2.629447
• LogD (pH = 7.4): 3.637592
• Log P: 3.7446775
• 摩尔折射率: 59.5028 cm^3
• 极化性: 22.776442 Å^3
• 极化表面积: 28.68 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 1
• 质子供体: 1
• Log P: 3.25
• LOG S: -3.74
• 极化表面积: 28.68 Å^2
• 可自由旋转的化学键: 2