[6-(trifluoromethyl)-3,4-dihydro-2H-1-benzopyran-3-yl]methanamine

• ChemBase编号: 802951
• 分子式: C11H12F3NO
• 平均质量: 231.2142896
• 单一同位素质量: 231.08709867
• SMILES: C(N)C1COc2ccc(cc2C1)C(F)(F)F
• Canonical SMILES: NCC1COc2c(C1)cc(cc2)C(F)(F)F
• InChI: InChI=1S/C11H12F3NO/c12-11(13,14)9-1-2-10-8(4-9)3-7(5-15)6-16-10/h1-2,4,7H,3,5-6,15H2
• InChIKey: YALNYJMRJKYZIO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [6-(trifluoromethyl)-3,4-dihydro-2H-1-benzopyran-3-yl]methanamine
• IUPAC传统名: [6-(trifluoromethyl)-3,4-dihydro-2H-1-benzopyran-3-yl]methanamine
• 别名: (6-(TRIFLUOROMETHYL)CHROMAN-3-YL)METHANAMINE

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.96897227
• LogD (pH = 7.4): -0.26313105
• Log P: 2.0408494
• 摩尔折射率: 54.3645 cm^3
• 极化性: 20.205679 Å^3
• 极化表面积: 35.25 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

• 纯度: 98%