2-chloro-N-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]propanamide

• ChemBase编号: 72088
• 分子式: C10H5ClF7NO
• 平均质量: 323.5946224
• 单一同位素质量: 322.99478901
• SMILES: c1(c(c(c(c(c1F)F)NC(=O)C(Cl)C)F)F)C(F)(F)F
• Canonical SMILES: O=C(C(Cl)C)Nc1c(F)c(F)c(c(c1F)F)C(F)(F)F
• InChI: InChI=1S/C10H5ClF7NO/c1-2(11)9(20)19-8-6(14)4(12)3(10(16,17)18)5(13)7(8)15/h2H,1H3,(H,19,20)
• InChIKey: UOKWUMNSZYQHQO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-N-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]propanamide
• IUPAC传统名: 2-chloro-N-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]propanamide
• 别名: 2-Chloro-N-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]propanamide

登记号

• PubChem SID: 162104036
• PubChem CID: 71299960

理论计算性质

• Acid pKa: 9.989002
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 3.765707
• LogD (pH = 7.4): 3.7646587
• Log P: 3.7657204
• 摩尔折射率: 57.0074 cm^3
• 极化性: 19.978605 Å^3
• 极化表面积: 29.1 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT