(furan-2-ylmethyl)(2,2,3,3,4,4,5,5-octafluoropentyl)amine

• ChemBase编号: 96270
• 分子式: C10H9F8NO
• 平均质量: 311.1717856
• 单一同位素质量: 311.05563967
• SMILES: o1c(ccc1)CNCC(C(C(C(F)F)(F)F)(F)F)(F)F
• Canonical SMILES: FC(C(C(C(CNCc1ccco1)(F)F)(F)F)(F)F)F
• InChI: InChI=1S/C10H9F8NO/c11-7(12)9(15,16)10(17,18)8(13,14)5-19-4-6-2-1-3-20-6/h1-3,7,19H,4-5H2
• InChIKey: ZIJSDNHWJNXBNN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (furan-2-ylmethyl)(2,2,3,3,4,4,5,5-octafluoropentyl)amine
• IUPAC传统名: (furan-2-ylmethyl)(2,2,3,3,4,4,5,5-octafluoropentyl)amine
• 别名: N1-(2-furylmethyl)-2,2,3,3,4,4,5,5-octafluoropentan-1-amine

登记号

• MDL号: MFCD00551735
• PubChem SID: 162082919
• PubChem CID: 2063507

理论计算性质

• Acid pKa: 19.790304
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 3.0150433
• LogD (pH = 7.4): 3.1579418
• Log P: 3.1601052
• 摩尔折射率: 50.2613 cm^3
• 极化性: 18.975588 Å^3
• 极化表面积: 25.17 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true