4-(3-bromo-4-fluorophenyl)-3-[4-(3,3,3-trifluoro-2-oxopropyl)-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazol-5-one

C13H5BrF4N4O4 — CID 58558325

IUPAC4-(3-bromo-4-fluorophenyl)-3-[4-(3,3,3-trifluoro-2-oxopropyl)-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazol-5-one
SMILESO=C(Cc1nonc1-c1noc(=O)n1-c1ccc(F)c(Br)c1)C(F)(F)F
InChIInChI=1S/C13H5BrF4N4O4/c14-6-3-5(1-2-7(6)15)22-11(21-25-12(22)24)10-8(19-26-20-10)4-9(23)13(16,17)18/h1-3H,4H2
InChIKeyOEMCRAMKWCDBRG-UHFFFAOYSA-N
MW437.10 g/mol
LogP2.45
Rot. Bonds4

About 4-(3-bromo-4-fluorophenyl)-3-[4-(3,3,3-trifluoro-2-oxopropyl)-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazol-5-one

4-(3-bromo-4-fluorophenyl)-3-[4-(3,3,3-trifluoro-2-oxopropyl)-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazol-5-one (PubChem CID 58558325) has the molecular formula C13H5BrF4N4O4 and a molecular weight of 437.10 g/mol. Its IUPAC name is 4-(3-bromo-4-fluorophenyl)-3-[4-(3,3,3-trifluoro-2-oxopropyl)-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazol-5-one.

Molecular Properties

Compound Name4-(3-bromo-4-fluorophenyl)-3-[4-(3,3,3-trifluoro-2-oxopropyl)-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazol-5-one
PubChem CID58558325
Molecular FormulaC13H5BrF4N4O4
Molecular Weight437.10 g/mol
Exact Mass435.94
IUPAC Name4-(3-bromo-4-fluorophenyl)-3-[4-(3,3,3-trifluoro-2-oxopropyl)-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazol-5-one
SMILESO=C(Cc1nonc1-c1noc(=O)n1-c1ccc(F)c(Br)c1)C(F)(F)F
InChIInChI=1S/C13H5BrF4N4O4/c14-6-3-5(1-2-7(6)15)22-11(21-25-12(22)24)10-8(19-26-20-10)4-9(23)13(16,17)18/h1-3H,4H2
InChIKeyOEMCRAMKWCDBRG-UHFFFAOYSA-N
XLogP2.45
TPSA104.02 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.10
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 4-(3-bromo-4-fluorophenyl)-3-[4-(3,3,3-trifluoro-2-oxopropyl)-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazol-5-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(3-bromo-4-fluorophenyl)-3-[4-(3,3,3-trifluoro-2-oxopropyl)-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazol-5-one?
The IUPAC name of 4-(3-bromo-4-fluorophenyl)-3-[4-(3,3,3-trifluoro-2-oxopropyl)-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazol-5-one (CID 58558325) is 4-(3-bromo-4-fluorophenyl)-3-[4-(3,3,3-trifluoro-2-oxopropyl)-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazol-5-one.
What is the SMILES notation for 4-(3-bromo-4-fluorophenyl)-3-[4-(3,3,3-trifluoro-2-oxopropyl)-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazol-5-one?
The canonical SMILES for 4-(3-bromo-4-fluorophenyl)-3-[4-(3,3,3-trifluoro-2-oxopropyl)-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazol-5-one is O=C(Cc1nonc1-c1noc(=O)n1-c1ccc(F)c(Br)c1)C(F)(F)F.
What is the InChIKey of 4-(3-bromo-4-fluorophenyl)-3-[4-(3,3,3-trifluoro-2-oxopropyl)-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazol-5-one?
The InChIKey is OEMCRAMKWCDBRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H5BrF4N4O4/c14-6-3-5(1-2-7(6)15)22-11(21-25-12(22)24)10-8(19-26-20-10)4-9(23)13(16,17)18/h1-3H,4H2.
What are the key properties of 4-(3-bromo-4-fluorophenyl)-3-[4-(3,3,3-trifluoro-2-oxopropyl)-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazol-5-one?
4-(3-bromo-4-fluorophenyl)-3-[4-(3,3,3-trifluoro-2-oxopropyl)-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazol-5-one has a molecular weight of 437.10 g/mol, XLogP of 2.45, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-bromo-4-fluorophenyl)-3-[4-(3,3,3-trifluoro-2-oxopropyl)-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazol-5-one is sourced from PubChem (CID 58558325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).