2-methyl-5-[2-(trifluoromethyl)morpholine-4-carbonyl]phenol

• ChemBase编号: 717569
• 分子式: C13H14F3NO3
• 平均质量: 289.2503696
• 单一同位素质量: 289.09257797
• SMILES: N1(C(=O)c2cc(c(cc2)C)O)CC(C(F)(F)F)OCC1
• Canonical SMILES: O=C(c1ccc(c(c1)O)C)N1CCOC(C1)C(F)(F)F
• InChI: InChI=1S/C13H14F3NO3/c1-8-2-3-9(6-10(8)18)12(19)17-4-5-20-11(7-17)13(14,15)16/h2-3,6,11,18H,4-5,7H2,1H3
• InChIKey: SIGVHTLTACWGHJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-5-[2-(trifluoromethyl)morpholine-4-carbonyl]phenol
• IUPAC传统名: 2-methyl-5-[2-(trifluoromethyl)morpholine-4-carbonyl]phenol
• 别名: 2-methyl-5-{[2-(trifluoromethyl)morpholin-4-yl]carbonyl}phenol

理论计算性质

JChem

• Acid pKa: 9.19703
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2773705
• LogD (pH = 7.4): 2.2706237
• Log P: 2.2774572
• 摩尔折射率: 66.1467 cm^3
• 极化性: 24.178787 Å^3
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.11
• LOG S: -1.68
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 2