2-{[(tert-butoxy)carbonyl]amino}-4-(trifluoromethyl)benzoic acid

• ChemBase编号: 802764
• 分子式: C13H14F3NO4
• 平均质量: 305.2497696
• 单一同位素质量: 305.08749259
• SMILES: c1(C(=O)O)c(cc(cc1)C(F)(F)F)NC(=O)OC(C)(C)C
• Canonical SMILES: O=C(OC(C)(C)C)Nc1cc(ccc1C(=O)O)C(F)(F)F
• InChI: InChI=1S/C13H14F3NO4/c1-12(2,3)21-11(20)17-9-6-7(13(14,15)16)4-5-8(9)10(18)19/h4-6H,1-3H3,(H,17,20)(H,18,19)
• InChIKey: LAXIZJYUJKOGPP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(tert-butoxy)carbonyl]amino}-4-(trifluoromethyl)benzoic acid
• IUPAC传统名: 2-[(tert-butoxycarbonyl)amino]-4-(trifluoromethyl)benzoic acid
• 别名: 2-(TERT-BUTOXYCARBONYLAMINO)-4-(TRIFLUOROMETHYL)BENZOIC ACID

理论计算性质

• Acid pKa: 3.177664
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.1213921
• LogD (pH = 7.4): -0.029652596
• Log P: 3.4196384
• 摩尔折射率: 69.5801 cm^3
• 极化性: 25.119999 Å^3
• 极化表面积: 75.63 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%