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

• ChemBase编号: 228959
• 分子式: C17H13ClF3NO
• 平均质量: 339.7394296
• 单一同位素质量: 339.06377638
• SMILES: c12c(n(c(c1)C)c1cc(C(F)(F)F)ccc1)CCC(=C2Cl)C=O
• Canonical SMILES: O=CC1=C(Cl)c2c(CC1)n(c(c2)C)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C17H13ClF3NO/c1-10-7-14-15(6-5-11(9-23)16(14)18)22(10)13-4-2-3-12(8-13)17(19,20)21/h2-4,7-9H,5-6H2,1H3
• InChIKey: QESFGWICXOZIDS-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD06327694
• PubChem SID: 164284869
• PubChem CID: 2329623

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 2.7917
• LogD (pH = 7.4): 2.7917
• Log P: 2.7917
• 摩尔折射率: 95.3541 cm^3
• 极化性: 31.245243 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%