(5S,6R)-6-{(1R)-1-[3,5-Bis(Trifluoromethyl)Phenyl]Ethoxy}-5-(4-Fluorophenyl)-3-Morpholinone
[CAS# 419574-04-2]

Identification

• Name: (5S,6R)-6-{(1R)-1-[3,5-Bis(Trifluoromethyl)Phenyl]Ethoxy}-5-(4-Fluorophenyl)-3-Morpholinone
• Synonyms: Aprepitant-M3 Metabolite
• Molecular Formula: C₂₀H₁₆F₇NO₃
• Molecular Weight: 451.33
• CAS Registry Number: 419574-04-2
• SMILES: FC(F)(F)c1cc(cc(c1)C(F)(F)F)[C@H](O[C@H]3OCC(=O)N[C@H]3c2ccc(F)cc2)C
• InChI: 1S/C20H16F7NO3/c1-10(12-6-13(19(22,23)24)8-14(7-12)20(25,26)27)31-18-17(28-16(29)9-30-18)11-2-4-15(21)5-3-11/h2-8,10,17-18H,9H2,1H3,(H,28,29)/t10-,17+,18-/m1/s1
• InChIKey: UISOBKKSNVFVOF-KTTLUUMZSA-N

Properties

• Density: 1.433g/cm³ (Cal.)
• Boiling point: 459.09°C at 760 mmHg (Cal.)
• Flash point: 231.449°C (Cal.)
• Refractive index: 1.512 (Cal.)