2,5-dimethyl-1-[2-(morpholin-4-yl)-5-(trifluoromethyl)phenyl]-1H-pyrrole-3-carbaldehyde

• ChemBase编号: 229015
• 分子式: C18H19F3N2O2
• 平均质量: 352.3508696
• 单一同位素质量: 352.13986252
• SMILES: n1(c2c(N3CCOCC3)ccc(C(F)(F)F)c2)c(cc(c1C)C=O)C
• Canonical SMILES: O=Cc1cc(n(c1C)c1cc(ccc1N1CCOCC1)C(F)(F)F)C
• InChI: InChI=1S/C18H19F3N2O2/c1-12-9-14(11-24)13(2)23(12)17-10-15(18(19,20)21)3-4-16(17)22-5-7-25-8-6-22/h3-4,9-11H,5-8H2,1-2H3
• InChIKey: LIYXAVDGIFOWRC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,5-dimethyl-1-[2-(morpholin-4-yl)-5-(trifluoromethyl)phenyl]-1H-pyrrole-3-carbaldehyde
• IUPAC传统名: 2,5-dimethyl-1-[2-(morpholin-4-yl)-5-(trifluoromethyl)phenyl]pyrrole-3-carbaldehyde
• 别名: 2,5-Dimethyl-1-(2-morpholin-4-yl-5-trifluoromethyl-phenyl)-1H-pyrrole-3-carbaldehyde

登记号

• MDL号: MFCD06326939
• PubChem SID: 164284925
• PubChem CID: 2325846

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.0708654
• LogD (pH = 7.4): 3.0708995
• Log P: 3.0709
• 摩尔折射率: 102.1706 cm^3
• 极化性: 33.242847 Å^3
• 极化表面积: 34.47 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 4.68

产品相关信息

• 纯度: 95%