{3-[(cyclopentyloxy)methyl]-4-fluorophenyl}methanamine

• ChemBase编号: 273225
• 分子式: C13H18FNO
• 平均质量: 223.2865232
• 单一同位素质量: 223.13724242
• SMILES: c1(c(ccc(c1)CN)F)COC1CCCC1
• Canonical SMILES: NCc1ccc(c(c1)COC1CCCC1)F
• InChI: InChI=1S/C13H18FNO/c14-13-6-5-10(8-15)7-11(13)9-16-12-3-1-2-4-12/h5-7,12H,1-4,8-9,15H2
• InChIKey: KCADTDRVFYUOHD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {3-[(cyclopentyloxy)methyl]-4-fluorophenyl}methanamine
• IUPAC传统名: {3-[(cyclopentyloxy)methyl]-4-fluorophenyl}methanamine
• 别名: {3-[(cyclopentyloxy)methyl]-4-fluorophenyl}methanamine

登记号

• MDL号: MFCD09808744
• PubChem SID: 164329135
• PubChem CID: 20119576

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.50462615
• LogD (pH = 7.4): 0.51404756
• Log P: 2.472195
• 摩尔折射率: 62.7281 cm^3
• 极化性: 24.348095 Å^3
• 极化表面积: 35.25 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): 2.367

产品相关信息

• 纯度: 95%