(2S)-3-(4-{2-[1,3-Benzoxazol-2-Yl(Methyl)Amino]Ethoxy}Phenyl)-2-(2,2,2-Trifluoroethoxy)Propanoic Acid

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Formula C21H21F3N2O5
IUPAC Name (2s)-3-[4-[2-[1,3-benzoxazol-2-yl(methyl)amino]ethoxy]phenyl]-2-(2,2,2-trifluoroethoxy)propanoic acid
Molecular Mass 438.397 g·mol−1
Heat of Formation -1272.2 ± 16.7 kJ·mol−1
Dipole Moment 0.91 ± 1.08 D
Volume 482.96 Å 3
Surface Area 339.39 Å 2
HOMO Energy -8.61 ± 0.55 eV
LUMO Energy 2.66 ± eV
Point Group Symmetry C1
Synonyms
  • (2s)-3-[4-[2-(1,3-benzoxazol-2-yl-methyl-amino)ethoxy]phenyl]-2-(2,2,2-trifluoroethoxy)propanoic acid
  • (2s)-3-[4-[2-(1,3-benzoxazol-2-yl-methyl-amino)ethoxy]phenyl]-2-(2,2,2-trifluoroethoxy)propionic acid
  • (2s)-3-[4-[2-(1,3-benzoxazol-2-yl-methylamino)ethoxy]phenyl]-2-(2,2,2-trifluoroethoxy)propanoic acid
InChIKey IRAAJHYKQDFNFO-SFHVURJKSA-N
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