(1R,2R)-2-[(4-fluorophenyl)methyl]cyclopentan-1-amine hydrochloride

• ChemBase编号: 144068
• 分子式: C12H17ClFN
• 平均质量: 229.7214832
• 单一同位素质量: 229.10335545
• SMILES: c1cc(ccc1C[C@H]1CCC[C@H]1N)F.Cl
• Canonical SMILES: N[C@@H]1CCC[C@@H]1Cc1ccc(cc1)F.Cl
• InChI: InChI=1S/C12H16FN.ClH/c13-11-6-4-9(5-7-11)8-10-2-1-3-12(10)14;/h4-7,10,12H,1-3,8,14H2;1H/t10-,12-;/m1./s1
• InChIKey: LBAXGHUZSNHAJY-MHDYBILJSA-N

名称和登记号

名称

• IUPAC标准名: (1R,2R)-2-[(4-fluorophenyl)methyl]cyclopentan-1-amine hydrochloride
• IUPAC传统名: (1R,2R)-2-[(4-fluorophenyl)methyl]cyclopentan-1-amine hydrochloride
• 别名: (1R,2R)-2-(4-Fluorobenzyl)cyclopentanamine hydrochloride

登记号

• MDL号: MFCD13186176
• PubChem SID: 162238285
• PubChem CID: 71311038

理论计算性质

• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): -0.21100229
• LogD (pH = 7.4): 0.13563071
• Log P: 2.8152905
• 摩尔折射率: 55.716 cm^3
• 极化性: 21.745636 Å^3
• 极化表面积: 26.02 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

产品相关信息

• Empirical Formula (Hill Notation): C12H17ClFN

详细说明

Sigma Aldrich - CBR00844

Other Notes
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