1-[(2-fluorophenyl)methyl]-1-methylguanidine

• ChemBase编号: 307466
• 分子式: C9H12FN3
• 平均质量: 181.2100832
• 单一同位素质量: 181.10152562
• SMILES: C(=N)(N(Cc1c(F)cccc1)C)N
• Canonical SMILES: NC(=N)N(Cc1ccccc1F)C
• InChI: InChI=1S/C9H12FN3/c1-13(9(11)12)6-7-4-2-3-5-8(7)10/h2-5H,6H2,1H3,(H3,11,12)
• InChIKey: JKCKUYIRDQWKDU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-fluorophenyl)methyl]-1-methylguanidine
• IUPAC传统名: 1-[(2-fluorophenyl)methyl]-1-methylguanidine
• 别名: N-(2-fluorobenzyl)-N-methylguanidine

登记号

• MDL号: MFCD08060007

理论计算性质

• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.2455164
• LogD (pH = 7.4): -1.2438849
• Log P: 1.1699215
• 摩尔折射率: 60.7571 cm^3
• 极化性: 18.517647 Å^3
• 极化表面积: 53.11 Å^2