1,1,1,3,3,3-hexafluoro-2-{4-[(2,2,2-trifluoroethyl)amino]phenyl}propan-2-ol

• ChemBase编号: 4735
• 分子式: C11H8F9NO
• 平均质量: 341.1729488
• 单一同位素质量: 341.04621786
• SMILES: FC(F)(F)C(O)(C(F)(F)F)c1ccc(cc1)NCC(F)(F)F
• Canonical SMILES: FC(CNc1ccc(cc1)C(C(F)(F)F)(C(F)(F)F)O)(F)F
• InChI: InChI=1S/C11H8F9NO/c12-8(13,14)5-21-7-3-1-6(2-4-7)9(22,10(15,16)17)11(18,19)20/h1-4,21-22H,5H2
• InChIKey: VHDRSZOHKKZOQF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,1,1,3,3,3-hexafluoro-2-{4-[(2,2,2-trifluoroethyl)amino]phenyl}propan-2-ol
• IUPAC传统名: 1,1,1,3,3,3-hexafluoro-2-{4-[(2,2,2-trifluoroethyl)amino]phenyl}propan-2-ol
• 别名: 1,1,1,3,3,3-HEXAFLUORO-2-{4-[(2,2,2-TRIFLUOROETHYL)AMINO]PHENYL}PROPAN-2-OL

登记号

• PubChem SID: 160968167; 99443553
• PubChem CID: 447911

理论计算性质

JChem

• Acid pKa: 7.508744
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.523244
• LogD (pH = 7.4): 3.277784
• Log P: 3.5274987
• 摩尔折射率: 58.9778 cm^3
• 极化性: 20.436071 Å^3
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 3.96
• LOG S: -3.88
• 溶解度: 4.49e-02 g/l

详细说明

DrugBank - DB07082

Drug information: experimental