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

• ChemBase ID: 672067
• Molecular Formular: C13H14F3NO3
• Molecular Mass: 289.2503696
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-2-[2-(trifluoromethyl)morpholine-4-carbonyl]phenol
• IUPAC Traditional name: 5-methyl-2-[2-(trifluoromethyl)morpholine-4-carbonyl]phenol
• Synonyms: 5-methyl-2-{[2-(trifluoromethyl)morpholin-4-yl]carbonyl}phenol

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 8.2745
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.926733
• LogD (pH = 7.4): 2.8734431
• Log P: 2.927457
• Molar Refractivity: 66.1467 cm^3
• Polarizability: 24.179888 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 2
• H Acceptors: 3
• H Donor: 1
• Log P: 1.46
• LOG S: -1.98