4-[2-amino-4-(trifluoromethyl)phenyl]-1λ6,4-thiomorpholine-1,1-dione

• ChemBase编号: 239120
• 分子式: C11H13F3N2O2S
• 平均质量: 294.2933296
• 单一同位素质量: 294.06498333
• SMILES: S1(=O)(=O)CCN(c2c(cc(C(F)(F)F)cc2)N)CC1
• Canonical SMILES: Nc1cc(ccc1N1CCS(=O)(=O)CC1)C(F)(F)F
• InChI: InChI=1S/C11H13F3N2O2S/c12-11(13,14)8-1-2-10(9(15)7-8)16-3-5-19(17,18)6-4-16/h1-2,7H,3-6,15H2
• InChIKey: NAJGKCZNYWUQJD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-amino-4-(trifluoromethyl)phenyl]-1λ^6,4-thiomorpholine-1,1-dione
• IUPAC传统名: 4-[2-amino-4-(trifluoromethyl)phenyl]-1λ^6,4-thiomorpholine-1,1-dione
• 别名: 4-[2-amino-4-(trifluoromethyl)phenyl]-1$l^{6},4-thiomorpholine-1,1-dione

登记号

• MDL号: MFCD12569406
• PubChem SID: 164295030
• PubChem CID: 43342221

理论计算性质

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7895128
• LogD (pH = 7.4): 0.7905557
• Log P: 0.790569
• 摩尔折射率: 66.7625 cm^3
• 极化性: 24.70184 Å^3
• 极化表面积: 63.4 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 0.868

产品相关信息

• 纯度: 95%