2,5-dimethyl-1-[4-(trifluoromethyl)phenyl]-1H-pyrrole-3-carbaldehyde

• ChemBase编号: 96449
• 分子式: C14H12F3NO
• 平均质量: 267.2463896
• 单一同位素质量: 267.08709867
• SMILES: n1(c2ccc(cc2)C(F)(F)F)c(cc(c1C)C=O)C
• Canonical SMILES: O=Cc1cc(n(c1C)c1ccc(cc1)C(F)(F)F)C
• InChI: InChI=1S/C14H12F3NO/c1-9-7-11(8-19)10(2)18(9)13-5-3-12(4-6-13)14(15,16)17/h3-8H,1-2H3
• InChIKey: FNMOTVDVAVQQDQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,5-dimethyl-1-[4-(trifluoromethyl)phenyl]-1H-pyrrole-3-carbaldehyde
• IUPAC传统名: 2,5-dimethyl-1-[4-(trifluoromethyl)phenyl]pyrrole-3-carbaldehyde
• 别名: 2,5-dimethyl-1-[4-(trifluoromethyl)phenyl]-1H-pyrrole-3-carboxaldehyde; 2,5-dimethyl-1-[4-(trifluoromethyl)phenyl]-1H-pyrrole-3-carbaldehyde

登记号

• MDL号: MFCD00115175
• PubChem SID: 162083098
• PubChem CID: 2781522

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 3.1491
• LogD (pH = 7.4): 3.1491
• Log P: 3.1491
• 摩尔折射率: 78.6675 cm^3
• 极化性: 24.746372 Å^3
• 极化表面积: 22.0 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 4.616

产品相关信息

• 纯度: 95%