3-bromo-4-chloro-2-methyl-1-[3-(trifluoromethyl)phenyl]-6,7-dihydro-1H-indole-5-carbaldehyde

• ChemBase编号: 228960
• 分子式: C17H12BrClF3NO
• 平均质量: 418.6354896
• 单一同位素质量: 416.97428835
• SMILES: c12c(n(c(c1Br)C)c1cc(C(F)(F)F)ccc1)CCC(=C2Cl)C=O
• Canonical SMILES: O=CC1=C(Cl)c2c(CC1)n(c(c2Br)C)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C17H12BrClF3NO/c1-9-15(18)14-13(6-5-10(8-24)16(14)19)23(9)12-4-2-3-11(7-12)17(20,21)22/h2-4,7-8H,5-6H2,1H3
• InChIKey: NMVNRVZWJIIHQK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-bromo-4-chloro-2-methyl-1-[3-(trifluoromethyl)phenyl]-6,7-dihydro-1H-indole-5-carbaldehyde
• IUPAC传统名: 3-bromo-4-chloro-2-methyl-1-[3-(trifluoromethyl)phenyl]-6,7-dihydroindole-5-carbaldehyde
• 别名: 3-Bromo-4-chloro-2-methyl-1-(3-trifluoromethyl-phenyl)-6,7-dihydro-1H-indole-5-carbaldehyde

登记号

• MDL号: MFCD06660578
• PubChem SID: 164284870
• PubChem CID: 3832245

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 3.5835
• LogD (pH = 7.4): 3.5835
• Log P: 3.5835
• 摩尔折射率: 102.9769 cm^3
• 极化性: 34.231464 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

产品相关信息

• 纯度: 95%