2-amino-1-[3,5-bis(trifluoromethyl)phenyl]ethan-1-one hydrochloride

• ChemBase编号: 95061
• 分子式: C10H8ClF6NO
• 平均质量: 307.6200392
• 单一同位素质量: 307.01986088
• SMILES: O=C(c1cc(cc(c1)C(F)(F)F)C(F)(F)F)CN.Cl
• Canonical SMILES: NCC(=O)c1cc(cc(c1)C(F)(F)F)C(F)(F)F.Cl
• InChI: InChI=1S/C10H7F6NO.ClH/c11-9(12,13)6-1-5(8(18)4-17)2-7(3-6)10(14,15)16;/h1-3H,4,17H2;1H
• InChIKey: NXRJSVWNOXYMNS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-1-[3,5-bis(trifluoromethyl)phenyl]ethan-1-one hydrochloride
• IUPAC传统名: 2-amino-1-[3,5-bis(trifluoromethyl)phenyl]ethanone hydrochloride
• 别名: 3,5-Bis(trifluoromethyl)phenacylamine hydrochloride

登记号

• MDL号: MFCD08741374
• PubChem SID: 162081712
• PubChem CID: 44717364

理论计算性质

• Acid pKa: 18.000172
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.6174294
• LogD (pH = 7.4): 2.126056
• Log P: 2.3624604
• 摩尔折射率: 51.7679 cm^3
• 极化性: 18.378675 Å^3
• 极化表面积: 43.09 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true