N,N,N-trimethyl-3-(2,2,2-trifluoro-1,1-dihydroxyethyl)anilinium

• ChemBase编号: 3044
• 分子式: C11H15F3NO2+
• 平均质量: 250.2375096
• 单一同位素质量: 250.10548839
• SMILES: C[N+](C)(C)c1cccc(c1)C(O)(O)C(F)(F)F
• Canonical SMILES: FC(C(c1cccc(c1)[N+](C)(C)C)(O)O)(F)F
• InChI: InChI=1S/C11H15F3NO2/c1-15(2,3)9-6-4-5-8(7-9)10(16,17)11(12,13)14/h4-7,16-17H,1-3H3/q+1
• InChIKey: KGVDBJQLTHWAJF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N,N-trimethyl-3-(2,2,2-trifluoro-1,1-dihydroxyethyl)anilinium
• IUPAC传统名: N,N,N-trimethyl-3-(2,2,2-trifluoro-1,1-dihydroxyethyl)anilinium
• 别名: M-(N,N,N-Trimethylammonio)-2,2,2-Trifluoro-1,1-Dihydroxyethylbenzene

登记号

• PubChem SID: 160966491; 46505991
• PubChem CID: 3991

理论计算性质

JChem

• Acid pKa: 7.528799
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): -1.8387854
• LogD (pH = 7.4): -0.9516128
• Log P: -1.9092205
• 摩尔折射率: 69.0828 cm^3
• 极化性: 21.564886 Å^3
• 极化表面积: 40.46 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: -0.62
• LOG S: -4.52
• 溶解度: 8.72e-03 g/l

详细说明

DrugBank - DB03359

Drug information: experimental