2-[(cyclopropylmethyl)(methyl)amino]-5-(trifluoromethyl)benzoic acid

• ChemBase编号: 277270
• 分子式: C13H14F3NO2
• 平均质量: 273.2509696
• 单一同位素质量: 273.09766335
• SMILES: c1(c(N(CC2CC2)C)ccc(C(F)(F)F)c1)C(=O)O
• Canonical SMILES: CN(c1ccc(cc1C(=O)O)C(F)(F)F)CC1CC1
• InChI: InChI=1S/C13H14F3NO2/c1-17(7-8-2-3-8)11-5-4-9(13(14,15)16)6-10(11)12(18)19/h4-6,8H,2-3,7H2,1H3,(H,18,19)
• InChIKey: NUOXGAWGLXTWMS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(cyclopropylmethyl)(methyl)amino]-5-(trifluoromethyl)benzoic acid
• IUPAC传统名: 2-[(cyclopropylmethyl)(methyl)amino]-5-(trifluoromethyl)benzoic acid
• 别名: 2-[(cyclopropylmethyl)(methyl)amino]-5-(trifluoromethyl)benzoic acid

登记号

• MDL号: MFCD17114543
• PubChem SID: 164333180
• PubChem CID: 54594586

理论计算性质

• Acid pKa: 4.520627
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2559822
• LogD (pH = 7.4): 0.5094556
• Log P: 3.3972983
• 摩尔折射率: 65.6585 cm^3
• 极化性: 23.477365 Å^3
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 4.325

产品相关信息

• 纯度: 95%