tert-butyl N-[3-formyl-5-(trifluoromethyl)thiophen-2-yl]carbamate

• ChemBase编号: 801575
• 分子式: C11H12F3NO3S
• 平均质量: 295.2780896
• 单一同位素质量: 295.04899891
• SMILES: N(C(=O)OC(C)(C)C)c1sc(cc1C=O)C(F)(F)F
• Canonical SMILES: O=Cc1cc(sc1NC(=O)OC(C)(C)C)C(F)(F)F
• InChI: InChI=1S/C11H12F3NO3S/c1-10(2,3)18-9(17)15-8-6(5-16)4-7(19-8)11(12,13)14/h4-5H,1-3H3,(H,15,17)
• InChIKey: LSOAPPOSXAKVCG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl N-[3-formyl-5-(trifluoromethyl)thiophen-2-yl]carbamate
• IUPAC传统名: tert-butyl N-[3-formyl-5-(trifluoromethyl)thiophen-2-yl]carbamate
• 别名: TERT-BUTYL 3-FORMYL-5-(TRIFLUOROMETHYL)THIEN-2-YLCARBAMATE

理论计算性质

• Acid pKa: 11.194028
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.5534344
• LogD (pH = 7.4): 3.5533688
• Log P: 3.553435
• 摩尔折射率: 64.9577 cm^3
• 极化性: 23.463715 Å^3
• 极化表面积: 55.4 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 98%