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

• ChemBase编号: 672067
• 分子式: C13H14F3NO3
• 平均质量: 289.2503696
• 单一同位素质量: 289.09257797
• SMILES: C(=O)(c1c(cc(cc1)C)O)N1CC(C(F)(F)F)OCC1
• Canonical SMILES: Cc1ccc(c(c1)O)C(=O)N1CCOC(C1)C(F)(F)F
• InChI: InChI=1S/C13H14F3NO3/c1-8-2-3-9(10(18)6-8)12(19)17-4-5-20-11(7-17)13(14,15)16/h2-3,6,11,18H,4-5,7H2,1H3
• InChIKey: NNKXPCUDUIDSRQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 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
• Acid pKa: 8.2745
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.926733
• LogD (pH = 7.4): 2.8734431
• Log P: 2.927457
• 摩尔折射率: 66.1467 cm^3
• 极化性: 24.179888 Å^3

Provided by Chembridge

• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 3
• 质子供体: 1
• Log P: 1.46
• LOG S: -1.98