3-[(6-bromo-3-pyridinyl)oxy]-5-[4-(trifluoromethoxy)phenyl]-4,5-dihydro-1,2-oxazole

C15H10BrF3N2O3 — CID 58126108

IUPAC3-[(6-bromo-3-pyridinyl)oxy]-5-[4-(trifluoromethoxy)phenyl]-4,5-dihydro-1,2-oxazole
SMILESFC(F)(F)Oc1ccc(C2CC(Oc3ccc(Br)nc3)=NO2)cc1
InChIInChI=1S/C15H10BrF3N2O3/c16-13-6-5-11(8-20-13)22-14-7-12(24-21-14)9-1-3-10(4-2-9)23-15(17,18)19/h1-6,8,12H,7H2
InChIKeyAWLSXHORLVUNRW-UHFFFAOYSA-N
MW403.15 g/mol
LogP4.60
Rot. Bonds3

About 3-[(6-bromo-3-pyridinyl)oxy]-5-[4-(trifluoromethoxy)phenyl]-4,5-dihydro-1,2-oxazole

3-[(6-bromo-3-pyridinyl)oxy]-5-[4-(trifluoromethoxy)phenyl]-4,5-dihydro-1,2-oxazole (PubChem CID 58126108) has the molecular formula C15H10BrF3N2O3 and a molecular weight of 403.15 g/mol. Its IUPAC name is 3-[(6-bromo-3-pyridinyl)oxy]-5-[4-(trifluoromethoxy)phenyl]-4,5-dihydro-1,2-oxazole.

Molecular Properties

Compound Name3-[(6-bromo-3-pyridinyl)oxy]-5-[4-(trifluoromethoxy)phenyl]-4,5-dihydro-1,2-oxazole
PubChem CID58126108
Molecular FormulaC15H10BrF3N2O3
Molecular Weight403.15 g/mol
Exact Mass401.98
IUPAC Name3-[(6-bromo-3-pyridinyl)oxy]-5-[4-(trifluoromethoxy)phenyl]-4,5-dihydro-1,2-oxazole
SMILESFC(F)(F)Oc1ccc(C2CC(Oc3ccc(Br)nc3)=NO2)cc1
InChIInChI=1S/C15H10BrF3N2O3/c16-13-6-5-11(8-20-13)22-14-7-12(24-21-14)9-1-3-10(4-2-9)23-15(17,18)19/h1-6,8,12H,7H2
InChIKeyAWLSXHORLVUNRW-UHFFFAOYSA-N
XLogP4.60
TPSA52.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.15
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(6-bromo-3-pyridinyl)oxy]-5-[4-(trifluoromethoxy)phenyl]-4,5-dihydro-1,2-oxazole?
The IUPAC name of 3-[(6-bromo-3-pyridinyl)oxy]-5-[4-(trifluoromethoxy)phenyl]-4,5-dihydro-1,2-oxazole (CID 58126108) is 3-[(6-bromo-3-pyridinyl)oxy]-5-[4-(trifluoromethoxy)phenyl]-4,5-dihydro-1,2-oxazole.
What is the SMILES notation for 3-[(6-bromo-3-pyridinyl)oxy]-5-[4-(trifluoromethoxy)phenyl]-4,5-dihydro-1,2-oxazole?
The canonical SMILES for 3-[(6-bromo-3-pyridinyl)oxy]-5-[4-(trifluoromethoxy)phenyl]-4,5-dihydro-1,2-oxazole is FC(F)(F)Oc1ccc(C2CC(Oc3ccc(Br)nc3)=NO2)cc1.
What is the InChIKey of 3-[(6-bromo-3-pyridinyl)oxy]-5-[4-(trifluoromethoxy)phenyl]-4,5-dihydro-1,2-oxazole?
The InChIKey is AWLSXHORLVUNRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10BrF3N2O3/c16-13-6-5-11(8-20-13)22-14-7-12(24-21-14)9-1-3-10(4-2-9)23-15(17,18)19/h1-6,8,12H,7H2.
What are the key properties of 3-[(6-bromo-3-pyridinyl)oxy]-5-[4-(trifluoromethoxy)phenyl]-4,5-dihydro-1,2-oxazole?
3-[(6-bromo-3-pyridinyl)oxy]-5-[4-(trifluoromethoxy)phenyl]-4,5-dihydro-1,2-oxazole has a molecular weight of 403.15 g/mol, XLogP of 4.60, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-bromo-3-pyridinyl)oxy]-5-[4-(trifluoromethoxy)phenyl]-4,5-dihydro-1,2-oxazole is sourced from PubChem (CID 58126108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).