1-[(3-fluorophenyl)methyl]-1-methylguanidine

• ChemBase编号: 307467
• 分子式: C9H12FN3
• 平均质量: 181.2100832
• 单一同位素质量: 181.10152562
• SMILES: C(=N)(N(Cc1cc(F)ccc1)C)N
• Canonical SMILES: Fc1cccc(c1)CN(C(=N)N)C
• InChI: InChI=1S/C9H12FN3/c1-13(9(11)12)6-7-3-2-4-8(10)5-7/h2-5H,6H2,1H3,(H3,11,12)
• InChIKey: CNMSUWHMCZZLPQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-fluorophenyl)methyl]-1-methylguanidine
• IUPAC传统名: 1-[(3-fluorophenyl)methyl]-1-methylguanidine
• 别名: N-(3-fluorobenzyl)-N-methylguanidine

登记号

• MDL号: MFCD08060008

理论计算性质

• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.2455186
• LogD (pH = 7.4): -1.244049
• Log P: 1.1699215
• 摩尔折射率: 60.7571 cm^3
• 极化性: 18.517776 Å^3
• 极化表面积: 53.11 Å^2