1-[(3,5-difluorophenyl)methyl]-1H-indole-3-carbaldehyde

• ChemBase编号: 96190
• 分子式: C16H11F2NO
• 平均质量: 271.2614464
• 单一同位素质量: 271.08087042
• SMILES: n1(cc(c2c1cccc2)C=O)Cc1cc(cc(c1)F)F
• Canonical SMILES: O=Cc1cn(c2c1cccc2)Cc1cc(F)cc(c1)F
• InChI: InChI=1S/C16H11F2NO/c17-13-5-11(6-14(18)7-13)8-19-9-12(10-20)15-3-1-2-4-16(15)19/h1-7,9-10H,8H2
• InChIKey: DCGPWKQMOHZUIE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3,5-difluorophenyl)methyl]-1H-indole-3-carbaldehyde
• IUPAC传统名: 1-[(3,5-difluorophenyl)methyl]indole-3-carbaldehyde
• 别名: 1-(3,5-difluorobenzyl)-1H-indole-3-carboxaldehyde

登记号

• MDL号: MFCD01314204
• PubChem SID: 162082839
• PubChem CID: 2781105

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 4.018063
• LogD (pH = 7.4): 4.018063
• Log P: 4.018063
• 摩尔折射率: 73.6706 cm^3
• 极化性: 28.087936 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