{4-fluoro-7-[5-(trifluoromethyl)pyridin-2-yl]-2,3-dihydro-1-benzofuran-2-yl}methanamine

• ChemBase编号: 629118
• 分子式: C15H12F4N2O
• 平均质量: 312.2621928
• 单一同位素质量: 312.08857589
• SMILES: c12c(c(ccc1c1ncc(C(F)(F)F)cc1)F)CC(O2)CN
• Canonical SMILES: NCC1Cc2c(O1)c(ccc2F)c1ccc(cn1)C(F)(F)F
• InChI: InChI=1S/C15H12F4N2O/c16-12-3-2-10(14-11(12)5-9(6-20)22-14)13-4-1-8(7-21-13)15(17,18)19/h1-4,7,9H,5-6,20H2
• InChIKey: ADOXCZJUNQWZSC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {4-fluoro-7-[5-(trifluoromethyl)pyridin-2-yl]-2,3-dihydro-1-benzofuran-2-yl}methanamine
• IUPAC传统名: {4-fluoro-7-[5-(trifluoromethyl)pyridin-2-yl]-2,3-dihydro-1-benzofuran-2-yl}methanamine
• 别名: ({4-fluoro-7-[5-(trifluoromethyl)pyridin-2-yl]-2,3-dihydro-1-benzofuran-2-yl}methyl)amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.0119235255
• LogD (pH = 7.4): 1.0740818
• Log P: 2.9542
• 摩尔折射率: 72.2482 cm^3
• 极化性: 28.037928 Å^3
• 极化表面积: 48.14 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.59
• LOG S: -2.68
• 极化表面积: 48.14 Å^2
• 可自由旋转的化学键: 2