({4-[(difluoromethyl)sulfanyl]phenyl}methyl)(methyl)amine

• ChemBase编号: 266179
• 分子式: C9H11F2NS
• 平均质量: 203.2521464
• 单一同位素质量: 203.0580268
• SMILES: C(Sc1ccc(cc1)CNC)(F)F
• Canonical SMILES: CNCc1ccc(cc1)SC(F)F
• InChI: InChI=1S/C9H11F2NS/c1-12-6-7-2-4-8(5-3-7)13-9(10)11/h2-5,9,12H,6H2,1H3
• InChIKey: DFDHFCHGLJJFGH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({4-[(difluoromethyl)sulfanyl]phenyl}methyl)(methyl)amine
• IUPAC传统名: ({4-[(difluoromethyl)sulfanyl]phenyl}methyl)(methyl)amine
• 别名: ({4-[(difluoromethyl)sulfanyl]phenyl}methyl)(methyl)amine

登记号

• MDL号: MFCD15209607
• PubChem SID: 164322089
• PubChem CID: 21662575

理论计算性质

• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 0.040956274
• LogD (pH = 7.4): 1.1057996
• Log P: 3.2193656
• 摩尔折射率: 52.2427 cm^3
• 极化性: 19.841532 Å^3
• 极化表面积: 12.03 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

• 疏水性(logP): 2.515

产品相关信息

• 纯度: 95%