6-[3-(trifluoromethyl)phenoxy]pyridin-3-amine

• ChemBase编号: 95342
• 分子式: C12H9F3N2O
• 平均质量: 254.2078696
• 单一同位素质量: 254.06669758
• SMILES: n1c(ccc(c1)N)Oc1cccc(c1)C(F)(F)F
• Canonical SMILES: Nc1ccc(nc1)Oc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C12H9F3N2O/c13-12(14,15)8-2-1-3-10(6-8)18-11-5-4-9(16)7-17-11/h1-7H,16H2
• InChIKey: IBYWYLYPBYMDDR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[3-(trifluoromethyl)phenoxy]pyridin-3-amine
• IUPAC传统名: 6-[3-(trifluoromethyl)phenoxy]pyridin-3-amine
• 别名: 6-[3-(trifluoromethyl)phenoxy]pyridin-3-amine

登记号

• MDL号: MFCD00052795
• PubChem SID: 162081992
• PubChem CID: 2779608

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.8989282
• LogD (pH = 7.4): 2.8992367
• Log P: 2.8992407
• 摩尔折射率: 61.1295 cm^3
• 极化性: 22.020578 Å^3
• 极化表面积: 48.14 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true