2-chloro-N-cyclopropyl-N-{[4-(trifluoromethyl)phenyl]methyl}acetamide

• ChemBase编号: 260585
• 分子式: C13H13ClF3NO
• 平均质量: 291.6966296
• 单一同位素质量: 291.06377638
• SMILES: N(C1CC1)(C(=O)CCl)Cc1ccc(C(F)(F)F)cc1
• Canonical SMILES: ClCC(=O)N(C1CC1)Cc1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C13H13ClF3NO/c14-7-12(19)18(11-5-6-11)8-9-1-3-10(4-2-9)13(15,16)17/h1-4,11H,5-8H2
• InChIKey: LXHYHZMGZMCBRH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-N-cyclopropyl-N-{[4-(trifluoromethyl)phenyl]methyl}acetamide
• IUPAC传统名: 2-chloro-N-cyclopropyl-N-{[4-(trifluoromethyl)phenyl]methyl}acetamide
• 别名: 2-chloro-N-cyclopropyl-N-{[4-(trifluoromethyl)phenyl]methyl}acetamide

登记号

• MDL号: MFCD17976956
• PubChem SID: 164316495
• PubChem CID: 50989360

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 3.0222938
• LogD (pH = 7.4): 3.0222938
• Log P: 3.0222938
• 摩尔折射率: 66.81 cm^3
• 极化性: 24.886496 Å^3
• 极化表面积: 20.31 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): 2.816

产品相关信息

• 纯度: 95%