butyl N-{1,1,1,3,3,3-hexafluoro-2-[(2-methylphenyl)amino]propan-2-yl}carbamate

• ChemBase编号: 96260
• 分子式: C15H18F6N2O2
• 平均质量: 372.3060392
• 单一同位素质量: 372.12724715
• SMILES: N(C(C(F)(F)F)(C(F)(F)F)Nc1c(cccc1)C)C(=O)OCCCC
• Canonical SMILES: CCCCOC(=O)NC(C(F)(F)F)(C(F)(F)F)Nc1ccccc1C
• InChI: InChI=1S/C15H18F6N2O2/c1-3-4-9-25-12(24)23-13(14(16,17)18,15(19,20)21)22-11-8-6-5-7-10(11)2/h5-8,22H,3-4,9H2,1-2H3,(H,23,24)
• InChIKey: VXUFBRMIFFBGRW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: butyl N-{1,1,1,3,3,3-hexafluoro-2-[(2-methylphenyl)amino]propan-2-yl}carbamate
• IUPAC传统名: butyl N-{1,1,1,3,3,3-hexafluoro-2-[(2-methylphenyl)amino]propan-2-yl}carbamate
• 别名: butyl N-[2,2,2-trifluoro-1-(2-toluidino)-1-(trifluoromethyl)ethyl]carbamate

登记号

• MDL号: MFCD00566105
• PubChem SID: 162082909
• PubChem CID: 2781222

理论计算性质

• Acid pKa: 7.923421
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 5.3934064
• LogD (pH = 7.4): 5.2896814
• Log P: 5.394876
• 摩尔折射率: 79.9292 cm^3
• 极化性: 28.842361 Å^3
• 极化表面积: 50.36 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false