2-({[4-(trifluoromethyl)phenyl]methyl}sulfanyl)-4,5-dihydro-1H-imidazole

• ChemBase编号: 116580
• 分子式: C11H11F3N2S
• 平均质量: 260.2786496
• 单一同位素质量: 260.05950402
• SMILES: C(c1ccc(CSC2=NCCN2)cc1)(F)(F)F
• Canonical SMILES: FC(c1ccc(cc1)CSC1=NCCN1)(F)F
• InChI: InChI=1S/C11H11F3N2S/c12-11(13,14)9-3-1-8(2-4-9)7-17-10-15-5-6-16-10/h1-4H,5-7H2,(H,15,16)
• InChIKey: FZLBSTPCJDVETC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[4-(trifluoromethyl)phenyl]methyl}sulfanyl)-4,5-dihydro-1H-imidazole
• IUPAC传统名: 2-({[4-(trifluoromethyl)phenyl]methyl}sulfanyl)-4,5-dihydro-1H-imidazole
• 别名: 2-{[4-(trifluoromethyl)benzyl]thio}-4,5-dihydro-1H-imidazole hydrobromide

登记号

• MDL号: MFCD16661052
• PubChem SID: 162101847
• PubChem CID: 33678746

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.91163874
• LogD (pH = 7.4): 2.0614169
• Log P: 3.2417645
• 摩尔折射率: 62.9022 cm^3
• 极化性: 23.009657 Å^3
• 极化表面积: 24.39 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 分配系数: 3.21976

产品相关信息

• 纯度: 95+%
• 成盐信息: HBr