3-chloro-4-fluoro-N-[(3-methylthiophen-2-yl)methyl]aniline

• ChemBase编号: 244684
• 分子式: C12H11ClFNS
• 平均质量: 255.7388432
• 单一同位素质量: 255.02847626
• SMILES: c1(c(ccs1)C)CNc1cc(c(cc1)F)Cl
• Canonical SMILES: Fc1ccc(cc1Cl)NCc1sccc1C
• InChI: InChI=1S/C12H11ClFNS/c1-8-4-5-16-12(8)7-15-9-2-3-11(14)10(13)6-9/h2-6,15H,7H2,1H3
• InChIKey: NNZXKZMBCLQZLN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-4-fluoro-N-[(3-methylthiophen-2-yl)methyl]aniline
• IUPAC传统名: 3-chloro-4-fluoro-N-[(3-methylthiophen-2-yl)methyl]aniline
• 别名: N-(3-chloro-4-fluorophenyl)-N-[(3-methylthien-2-yl)methyl]amine

登记号

• MDL号: MFCD04480369
• PubChem SID: 164300594
• PubChem CID: 961610

理论计算性质

• Acid pKa: 19.941803
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 4.341107
• LogD (pH = 7.4): 4.343516
• Log P: 4.3435464
• 摩尔折射率: 67.8167 cm^3
• 极化性: 24.902843 Å^3
• 极化表面积: 12.03 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 4.448

产品相关信息

• 纯度: 95%