2,2,2-trifluoroethyl N-(5,6,7,8-tetrahydronaphthalen-1-yl)carbamate

• ChemBase编号: 281074
• 分子式: C13H14F3NO2
• 平均质量: 273.2509696
• 单一同位素质量: 273.09766335
• SMILES: C(=O)(Nc1c2c(ccc1)CCCC2)OCC(F)(F)F
• Canonical SMILES: O=C(Nc1cccc2c1CCCC2)OCC(F)(F)F
• InChI: InChI=1S/C13H14F3NO2/c14-13(15,16)8-19-12(18)17-11-7-3-5-9-4-1-2-6-10(9)11/h3,5,7H,1-2,4,6,8H2,(H,17,18)
• InChIKey: IJNNYPAZMILNBP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,2,2-trifluoroethyl N-(5,6,7,8-tetrahydronaphthalen-1-yl)carbamate
• IUPAC传统名: 2,2,2-trifluoroethyl N-(5,6,7,8-tetrahydronaphthalen-1-yl)carbamate
• 别名: 2,2,2-trifluoroethyl 5,6,7,8-tetrahydronaphthalen-1-ylcarbamate

登记号

• MDL号: MFCD11099816
• PubChem SID: 180666605
• PubChem CID: 39871461

理论计算性质

• Acid pKa: 13.060244
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.237598
• LogD (pH = 7.4): 4.237597
• Log P: 4.237598
• 摩尔折射率: 65.4769 cm^3
• 极化性: 23.590603 Å^3
• 极化表面积: 38.33 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): 3.976

产品相关信息

• 纯度: 95%