(2,2-difluoroethyl)({[3-(4-fluorophenyl)oxolan-3-yl]methyl})amine

• ChemBase编号: 672737
• 分子式: C13H16F3NO
• 平均质量: 259.2674496
• 单一同位素质量: 259.1183988
• SMILES: C1(c2ccc(cc2)F)(CNCC(F)F)COCC1
• Canonical SMILES: FC(CNCC1(COCC1)c1ccc(cc1)F)F
• InChI: InChI=1S/C13H16F3NO/c14-11-3-1-10(2-4-11)13(5-6-18-9-13)8-17-7-12(15)16/h1-4,12,17H,5-9H2
• InChIKey: UAAQEVHNWHVYBZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2,2-difluoroethyl)({[3-(4-fluorophenyl)oxolan-3-yl]methyl})amine
• IUPAC传统名: (2,2-difluoroethyl)({[3-(4-fluorophenyl)oxolan-3-yl]methyl})amine
• 别名: (2,2-difluoroethyl){[3-(4-fluorophenyl)tetrahydro-3-furanyl]methyl}amine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.6160574
• LogD (pH = 7.4): 1.9328815
• Log P: 2.0610898
• 摩尔折射率: 62.5018 cm^3
• 极化性: 23.8164 Å^3
• 极化表面积: 21.26 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 1.58
• LOG S: -1.43
• 极化表面积: 21.26 Å^2
• 可自由旋转的化学键: 4