3-[3,5-bis(trifluoromethyl)phenyl]-5-chloro-1,2,4-thiadiazole

• ChemBase编号: 96066
• 分子式: C10H3ClF6N2S
• 平均质量: 332.6526392
• 单一同位素质量: 331.96096611
• SMILES: n1c(snc1c1cc(cc(c1)C(F)(F)F)C(F)(F)F)Cl
• Canonical SMILES: Clc1snc(n1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C10H3ClF6N2S/c11-8-18-7(19-20-8)4-1-5(9(12,13)14)3-6(2-4)10(15,16)17/h1-3H
• InChIKey: UOZJPNRTFVDINU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3,5-bis(trifluoromethyl)phenyl]-5-chloro-1,2,4-thiadiazole
• IUPAC传统名: 3-[3,5-bis(trifluoromethyl)phenyl]-5-chloro-1,2,4-thiadiazole
• 别名: 5-chloro-3-[3,5-di(trifluoromethyl)phenyl]-1,2,4-thiadiazole

登记号

• MDL号: MFCD00096449
• PubChem SID: 162082715
• PubChem CID: 2780917

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 5.2115245
• LogD (pH = 7.4): 5.211525
• Log P: 5.211525
• 摩尔折射率: 73.4641 cm^3
• 极化性: 22.45772 Å^3
• 极化表面积: 25.78 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: false