2-bromo-N-{6-[3-(trifluoromethyl)phenoxy]pyridin-3-yl}propanamide

• ChemBase编号: 95365
• 分子式: C15H12BrF3N2O2
• 平均质量: 389.1671896
• 单一同位素质量: 388.00342429
• SMILES: N(c1ccc(nc1)Oc1cccc(c1)C(F)(F)F)C(=O)C(Br)C
• Canonical SMILES: O=C(C(Br)C)Nc1ccc(nc1)Oc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C15H12BrF3N2O2/c1-9(16)14(22)21-11-5-6-13(20-8-11)23-12-4-2-3-10(7-12)15(17,18)19/h2-9H,1H3,(H,21,22)
• InChIKey: FTKJLHZSLKRBKT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-bromo-N-{6-[3-(trifluoromethyl)phenoxy]pyridin-3-yl}propanamide
• IUPAC传统名: 2-bromo-N-{6-[3-(trifluoromethyl)phenoxy]pyridin-3-yl}propanamide
• 别名: N1-{6-[3-(trifluoromethyl)phenoxy]-3-pyridyl}-2-bromopropanamide

登记号

• MDL号: MFCD00107493
• PubChem SID: 162082014
• PubChem CID: 2779646

理论计算性质

• Acid pKa: 12.506358
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.257465
• LogD (pH = 7.4): 4.257477
• Log P: 4.25748
• 摩尔折射率: 83.5227 cm^3
• 极化性: 30.559929 Å^3
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true