(2E)-1-[4-(2-methylpropyl)phenyl]-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one

• ChemBase编号: 96343
• 分子式: C20H19F3O
• 平均质量: 332.3594696
• 单一同位素质量: 332.13879989
• SMILES: O=C(c1ccc(cc1)CC(C)C)/C=C/c1ccc(cc1)C(F)(F)F
• Canonical SMILES: CC(Cc1ccc(cc1)C(=O)/C=C/c1ccc(cc1)C(F)(F)F)C
• InChI: InChI=1S/C20H19F3O/c1-14(2)13-16-3-8-17(9-4-16)19(24)12-7-15-5-10-18(11-6-15)20(21,22)23/h3-12,14H,13H2,1-2H3
• InChIKey: NCTTXOGDBHGOMM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2E)-1-[4-(2-methylpropyl)phenyl]-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one; 1-[4-(2-methylpropyl)phenyl]-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one
• IUPAC传统名: (2E)-1-[4-(2-methylpropyl)phenyl]-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one; 1-[4-(2-methylpropyl)phenyl]-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one
• 别名: 1-(4-isobutylphenyl)-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one

登记号

• CAS号: 175205-28-4
• MDL号: MFCD00068084
• PubChem SID: 162082992
• PubChem CID: 5709420

理论计算性质

• Acid pKa: 16.994776
• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 6.4577518
• LogD (pH = 7.4): 6.4577518
• Log P: 6.4577518
• 摩尔折射率: 91.6425 cm^3
• 极化性: 33.53955 Å^3
• 极化表面积: 17.07 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

分子性质

产品相关信息

• 纯度: 95%