3-chloro-5-[4-(trifluoromethyl)phenyl]-1,2-thiazole-4-carbonitrile

• ChemBase编号: 96394
• 分子式: C11H4ClF3N2S
• 平均质量: 288.6760696
• 单一同位素质量: 287.97358148
• SMILES: s1c(c(c(n1)Cl)C#N)c1ccc(cc1)C(F)(F)F
• Canonical SMILES: N#Cc1c(Cl)nsc1c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C11H4ClF3N2S/c12-10-8(5-16)9(18-17-10)6-1-3-7(4-2-6)11(13,14)15/h1-4H
• InChIKey: KZRDXXSJKVJZQO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-5-[4-(trifluoromethyl)phenyl]-1,2-thiazole-4-carbonitrile
• IUPAC传统名: 3-chloro-5-[4-(trifluoromethyl)phenyl]-1,2-thiazole-4-carbonitrile
• 别名: 3-chloro-5-[4-(trifluoromethyl)phenyl]isothiazole-4-carbonitrile

登记号

• MDL号: MFCD00110374
• PubChem SID: 162083043
• PubChem CID: 2781438

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.1449566
• LogD (pH = 7.4): 4.144957
• Log P: 4.144957
• 摩尔折射率: 64.4807 cm^3
• 极化性: 24.051626 Å^3
• 极化表面积: 36.68 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true