3-chloro-2,2-dimethyl-N-[4-(trifluoromethyl)phenyl]propanamide

• ChemBase编号: 5439
• 分子式: C12H13ClF3NO
• 平均质量: 279.6859296
• 单一同位素质量: 279.06377638
• SMILES: FC(F)(F)c1ccc(cc1)NC(=O)C(C)(C)CCl
• Canonical SMILES: ClCC(C(=O)Nc1ccc(cc1)C(F)(F)F)(C)C
• InChI: InChI=1S/C12H13ClF3NO/c1-11(2,7-13)10(18)17-9-5-3-8(4-6-9)12(14,15)16/h3-6H,7H2,1-2H3,(H,17,18)
• InChIKey: QCQZFHOGRCQNIH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-2,2-dimethyl-N-[4-(trifluoromethyl)phenyl]propanamide
• IUPAC传统名: 3-chloro-2,2-dimethyl-N-[4-(trifluoromethyl)phenyl]propanamide
• 别名: 3-CHLORO-2,2-DIMETHYL-N-[4-(TRIFLUOROMETHYL)PHENYL]PROPANAMIDE

登记号

• PubChem SID: 160968867; 99444276
• PubChem CID: 3783853

理论计算性质

JChem

• Acid pKa: 13.805388
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 3.9621618
• LogD (pH = 7.4): 3.9621615
• Log P: 3.9621618
• 摩尔折射率: 65.4228 cm^3
• 极化性: 23.763748 Å^3
• 极化表面积: 29.1 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 3.28
• LOG S: -4.61
• 溶解度: 6.85e-03 g/l

详细说明

DrugBank - DB07805

Drug information: experimental