3-[(5-bromo-3-pyridinyl)oxy]-5-[4-(trifluoromethoxy)phenyl]-2,5-dihydro-1,2-oxazole

C15H10BrF3N2O3 — CID 90810542

IUPAC3-[(5-bromo-3-pyridinyl)oxy]-5-[4-(trifluoromethoxy)phenyl]-2,5-dihydro-1,2-oxazole
SMILESFC(F)(F)Oc1ccc(C2C=C(Oc3cncc(Br)c3)NO2)cc1
InChIInChI=1S/C15H10BrF3N2O3/c16-10-5-12(8-20-7-10)22-14-6-13(24-21-14)9-1-3-11(4-2-9)23-15(17,18)19/h1-8,13,21H
InChIKeyQGDZHIHXEUFKRB-UHFFFAOYSA-N
MW403.15 g/mol
LogP4.24
Rot. Bonds4

About 3-[(5-bromo-3-pyridinyl)oxy]-5-[4-(trifluoromethoxy)phenyl]-2,5-dihydro-1,2-oxazole

3-[(5-bromo-3-pyridinyl)oxy]-5-[4-(trifluoromethoxy)phenyl]-2,5-dihydro-1,2-oxazole (PubChem CID 90810542) has the molecular formula C15H10BrF3N2O3 and a molecular weight of 403.15 g/mol. Its IUPAC name is 3-[(5-bromo-3-pyridinyl)oxy]-5-[4-(trifluoromethoxy)phenyl]-2,5-dihydro-1,2-oxazole.

Molecular Properties

Compound Name3-[(5-bromo-3-pyridinyl)oxy]-5-[4-(trifluoromethoxy)phenyl]-2,5-dihydro-1,2-oxazole
PubChem CID90810542
Molecular FormulaC15H10BrF3N2O3
Molecular Weight403.15 g/mol
Exact Mass401.98
IUPAC Name3-[(5-bromo-3-pyridinyl)oxy]-5-[4-(trifluoromethoxy)phenyl]-2,5-dihydro-1,2-oxazole
SMILESFC(F)(F)Oc1ccc(C2C=C(Oc3cncc(Br)c3)NO2)cc1
InChIInChI=1S/C15H10BrF3N2O3/c16-10-5-12(8-20-7-10)22-14-6-13(24-21-14)9-1-3-11(4-2-9)23-15(17,18)19/h1-8,13,21H
InChIKeyQGDZHIHXEUFKRB-UHFFFAOYSA-N
XLogP4.24
TPSA52.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.15
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(5-bromo-3-pyridinyl)oxy]-5-[4-(trifluoromethoxy)phenyl]-2,5-dihydro-1,2-oxazole?
The IUPAC name of 3-[(5-bromo-3-pyridinyl)oxy]-5-[4-(trifluoromethoxy)phenyl]-2,5-dihydro-1,2-oxazole (CID 90810542) is 3-[(5-bromo-3-pyridinyl)oxy]-5-[4-(trifluoromethoxy)phenyl]-2,5-dihydro-1,2-oxazole.
What is the SMILES notation for 3-[(5-bromo-3-pyridinyl)oxy]-5-[4-(trifluoromethoxy)phenyl]-2,5-dihydro-1,2-oxazole?
The canonical SMILES for 3-[(5-bromo-3-pyridinyl)oxy]-5-[4-(trifluoromethoxy)phenyl]-2,5-dihydro-1,2-oxazole is FC(F)(F)Oc1ccc(C2C=C(Oc3cncc(Br)c3)NO2)cc1.
What is the InChIKey of 3-[(5-bromo-3-pyridinyl)oxy]-5-[4-(trifluoromethoxy)phenyl]-2,5-dihydro-1,2-oxazole?
The InChIKey is QGDZHIHXEUFKRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10BrF3N2O3/c16-10-5-12(8-20-7-10)22-14-6-13(24-21-14)9-1-3-11(4-2-9)23-15(17,18)19/h1-8,13,21H.
What are the key properties of 3-[(5-bromo-3-pyridinyl)oxy]-5-[4-(trifluoromethoxy)phenyl]-2,5-dihydro-1,2-oxazole?
3-[(5-bromo-3-pyridinyl)oxy]-5-[4-(trifluoromethoxy)phenyl]-2,5-dihydro-1,2-oxazole has a molecular weight of 403.15 g/mol, XLogP of 4.24, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-bromo-3-pyridinyl)oxy]-5-[4-(trifluoromethoxy)phenyl]-2,5-dihydro-1,2-oxazole is sourced from PubChem (CID 90810542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).