4-(trifluoromethyl)-1,4,5,6-tetrahydropyridine-3-carboxamide

• ChemBase编号: 97571
• 分子式: C7H9F3N2O
• 平均质量: 194.1543696
• 单一同位素质量: 194.06669758
• SMILES: N1C=C(C(=O)N)C(CC1)C(F)(F)F
• Canonical SMILES: NC(=O)C1=CNCCC1C(F)(F)F
• InChI: InChI=1S/C7H9F3N2O/c8-7(9,10)5-1-2-12-3-4(5)6(11)13/h3,5,12H,1-2H2,(H2,11,13)
• InChIKey: RHDMRIZGZOMHBQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(trifluoromethyl)-1,4,5,6-tetrahydropyridine-3-carboxamide
• IUPAC传统名: 4-(trifluoromethyl)-1,4,5,6-tetrahydropyridine-3-carboxamide
• 别名: 1,4,5,6-Tetrahydro-4-(trifluoromethyl)nicotinamide; 1,2,3,4-Tetrahydro-4-(trifluoromethyl)pyridine-5-carboxamide 97%; 4-(trifluoromethyl)-1,4,5,6-tetrahydropyridine-3-carboxamide

登记号

• CAS号: 175204-83-8
• MDL号: MFCD00174310
• PubChem SID: 162084171
• PubChem CID: 2776815

理论计算性质

• Acid pKa: -0.9153829
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): -2.2760603
• LogD (pH = 7.4): -2.4032178
• Log P: -2.1074038
• 摩尔折射率: 40.1564 cm^3
• 极化性: 14.582006 Å^3
• 极化表面积: 55.12 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 97%