3-(2,2-difluoroethyl)-1-(2-fluoro-4-methylphenyl)urea

• ChemBase编号: 496445
• 分子式: C10H11F3N2O
• 平均质量: 232.2023496
• 单一同位素质量: 232.08234764
• SMILES: C(=O)(Nc1c(cc(cc1)C)F)NCC(F)F
• Canonical SMILES: FC(CNC(=O)Nc1ccc(cc1F)C)F
• InChI: InChI=1S/C10H11F3N2O/c1-6-2-3-8(7(11)4-6)15-10(16)14-5-9(12)13/h2-4,9H,5H2,1H3,(H2,14,15,16)
• InChIKey: HSTZZVNRPXEIJR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,2-difluoroethyl)-1-(2-fluoro-4-methylphenyl)urea
• IUPAC传统名: 3-(2,2-difluoroethyl)-1-(2-fluoro-4-methylphenyl)urea
• 别名: N-(2,2-difluoroethyl)-N'-(2-fluoro-4-methylphenyl)urea

理论计算性质

Provided by Chembridge

• 质子供体: 2
• Log P: 2.07
• LOG S: -2.66
• 极化表面积: 41.13 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 1

JChem

• LogD (pH = 5.5): 2.2235456
• LogD (pH = 7.4): 2.2235227
• Log P: 2.2235458
• 摩尔折射率: 54.3124 cm^3
• 极化性: 19.304007 Å^3
• 极化表面积: 41.13 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 11.649403
• 质子受体: 1
• 质子供体: 2