2-[4-(fluoromethyl)-1H-indol-3-yl]acetic acid

• ChemBase编号: 169155
• 分子式: C11H10FNO2
• 平均质量: 207.2010032
• 单一同位素质量: 207.06955679
• SMILES: c1ccc2c(c1CF)c(c[nH]2)CC(=O)O
• Canonical SMILES: FCc1cccc2c1c(c[nH]2)CC(=O)O
• InChI: InChI=1S/C11H10FNO2/c12-5-7-2-1-3-9-11(7)8(6-13-9)4-10(14)15/h1-3,6,13H,4-5H2,(H,14,15)
• InChIKey: NIWNBLDPOVIYIE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(fluoromethyl)-1H-indol-3-yl]acetic acid
• IUPAC传统名: [4-(fluoromethyl)-1H-indol-3-yl]acetic acid
• 别名: 4-(Fluoromethyl)-1H-indole-3-acetic Acid; 4-(Fluoromethyl)indole-3-acetic Acid

登记号

• PubChem SID: 162263287
• PubChem CID: 71316847

理论计算性质

• Acid pKa: 4.614357
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 0.8957143
• LogD (pH = 7.4): -0.8808358
• Log P: 1.8334981
• 摩尔折射率: 53.5759 cm^3
• 极化性: 21.243809 Å^3
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - F593680

A 4-Chloroindole-3-acetic acid (C367020) derivative, a plant growth stimulator.