2-(2-amino-5-methylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-ol

• ChemBase编号: 96282
• 分子式: C10H9F6NO
• 平均质量: 273.1749792
• 单一同位素质量: 273.05883323
• SMILES: Nc1ccc(cc1C(C(F)(F)F)(C(F)(F)F)O)C
• Canonical SMILES: OC(C(F)(F)F)(C(F)(F)F)c1cc(C)ccc1N
• InChI: InChI=1S/C10H9F6NO/c1-5-2-3-7(17)6(4-5)8(18,9(11,12)13)10(14,15)16/h2-4,18H,17H2,1H3
• InChIKey: HNKHGSNMOSFCRL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-amino-5-methylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-ol
• IUPAC传统名: 2-(2-amino-5-methylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-ol
• 别名: 2-(1,1,1,3,3,3-Hexafluoroprop-2-yl)-4-methylaniline; 4-Amino-3-(1,1,1,3,3,3-hexafluoroprop-2-yl)toluene; 2-(2-Amino-5-methylphenyl)-1,1,1,3,3,3-hexafluoro-2-propanol

登记号

• MDL号: MFCD01234079
• PubChem SID: 162082931
• PubChem CID: 320085

理论计算性质

• Acid pKa: 7.4164963
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.7775838
• LogD (pH = 7.4): 2.491639
• Log P: 2.7841198
• 摩尔折射率: 53.0755 cm^3
• 极化性: 18.54977 Å^3
• 极化表面积: 46.25 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true