N-[(diphenylphosphoroso)(thiophen-2-yl)methyl]-3-(trifluoromethyl)aniline

• ChemBase编号: 95526
• 分子式: C24H19F3NOPS
• 平均质量: 457.4477306
• 单一同位素质量: 457.08770652
• SMILES: P(=O)(c1ccccc1)(c1ccccc1)C(c1cccs1)Nc1cc(ccc1)C(F)(F)F
• Canonical SMILES: FC(c1cccc(c1)NC(P(=O)(c1ccccc1)c1ccccc1)c1cccs1)(F)F
• InChI: InChI=1S/C24H19F3NOPS/c25-24(26,27)18-9-7-10-19(17-18)28-23(22-15-8-16-31-22)30(29,20-11-3-1-4-12-20)21-13-5-2-6-14-21/h1-17,23,28H
• InChIKey: GLZCFILEGRNGAY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(diphenylphosphoroso)(thiophen-2-yl)methyl]-3-(trifluoromethyl)aniline
• IUPAC传统名: N-[(diphenylphosphoroso)(thiophen-2-yl)methyl]-3-(trifluoromethyl)aniline
• 别名: N1-[(Diphenylphosphoryl)(thien-2-yl)methyl]-3-(trifluoromethyl)aniline

登记号

• MDL号: MFCD00118197
• PubChem SID: 162082175
• PubChem CID: 2779915

理论计算性质

• Acid pKa: 13.803893
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 7.354
• LogD (pH = 7.4): 7.3539996
• Log P: 7.354
• 摩尔折射率: 119.8782 cm^3
• 极化性: 45.106647 Å^3
• 极化表面积: 29.1 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

分子性质

安全信息

• 保存注意事项: Harmful