N-methyl-2-[4-(trifluoromethyl)phenyl]cyclopentan-1-amine

• ChemBase编号: 247310
• 分子式: C13H16F3N
• 平均质量: 243.2680496
• 单一同位素质量: 243.12348418
• SMILES: C(c1ccc(C2C(NC)CCC2)cc1)(F)(F)F
• Canonical SMILES: CNC1CCCC1c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C13H16F3N/c1-17-12-4-2-3-11(12)9-5-7-10(8-6-9)13(14,15)16/h5-8,11-12,17H,2-4H2,1H3
• InChIKey: CCHQLPASKAIUGA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-[4-(trifluoromethyl)phenyl]cyclopentan-1-amine
• IUPAC传统名: N-methyl-2-[4-(trifluoromethyl)phenyl]cyclopentan-1-amine
• 别名: N-methyl-2-[4-(trifluoromethyl)phenyl]cyclopentan-1-amine

登记号

• MDL号: MFCD17126424
• PubChem SID: 164303220
• PubChem CID: 62801442

理论计算性质

• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 0.30732274
• LogD (pH = 7.4): 0.7758179
• Log P: 3.5384486
• 摩尔折射率: 61.6469 cm^3
• 极化性: 23.090082 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): 3.395

产品相关信息

• 纯度: 95%