2-[3-fluoro-5-(trifluoromethyl)phenyl]pyridine-4-carboxamide

• ChemBase编号: 413783
• 分子式: C13H8F4N2O
• 平均质量: 284.2090328
• 单一同位素质量: 284.05727577
• SMILES: C(c1cc(c2cc(C(=O)N)ccn2)cc(c1)F)(F)(F)F
• Canonical SMILES: Fc1cc(cc(c1)C(F)(F)F)c1nccc(c1)C(=O)N
• InChI: InChI=1S/C13H8F4N2O/c14-10-4-8(3-9(6-10)13(15,16)17)11-5-7(12(18)20)1-2-19-11/h1-6H,(H2,18,20)
• InChIKey: XFJRXTBBHONUSC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-fluoro-5-(trifluoromethyl)phenyl]pyridine-4-carboxamide
• IUPAC传统名: 2-[3-fluoro-5-(trifluoromethyl)phenyl]pyridine-4-carboxamide
• 别名: 2-[3-fluoro-5-(trifluoromethyl)phenyl]isonicotinamide

理论计算性质

JChem

• Acid pKa: 13.98329
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.6592455
• LogD (pH = 7.4): 2.6598325
• Log P: 2.6598399
• 摩尔折射率: 63.9338 cm^3
• 极化性: 24.046259 Å^3
• 极化表面积: 55.98 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.46
• LOG S: -3.37
• 极化表面积: 55.98 Å^2
• 可自由旋转的化学键: 3