4-bromo-1,5-bis(prop-2-enyl)-3-[3-(trifluoromethyl)-1,2-oxazol-5-yl]imidazolidin-2-one

C13H13BrF3N3O2 — CID 20560590

IUPAC4-bromo-1,5-bis(prop-2-enyl)-3-[3-(trifluoromethyl)-1,2-oxazol-5-yl]imidazolidin-2-one
SMILESC=CCC1C(Br)N(c2cc(C(F)(F)F)no2)C(=O)N1CC=C
InChIInChI=1S/C13H13BrF3N3O2/c1-3-5-8-11(14)20(12(21)19(8)6-4-2)10-7-9(18-22-10)13(15,16)17/h3-4,7-8,11H,1-2,5-6H2
InChIKeyRDOCSKXNSAALRZ-UHFFFAOYSA-N
MW380.16 g/mol
LogP3.79
Rot. Bonds5

About 4-bromo-1,5-bis(prop-2-enyl)-3-[3-(trifluoromethyl)-1,2-oxazol-5-yl]imidazolidin-2-one

4-bromo-1,5-bis(prop-2-enyl)-3-[3-(trifluoromethyl)-1,2-oxazol-5-yl]imidazolidin-2-one (PubChem CID 20560590) has the molecular formula C13H13BrF3N3O2 and a molecular weight of 380.16 g/mol. Its IUPAC name is 4-bromo-1,5-bis(prop-2-enyl)-3-[3-(trifluoromethyl)-1,2-oxazol-5-yl]imidazolidin-2-one.

Molecular Properties

Compound Name4-bromo-1,5-bis(prop-2-enyl)-3-[3-(trifluoromethyl)-1,2-oxazol-5-yl]imidazolidin-2-one
PubChem CID20560590
Molecular FormulaC13H13BrF3N3O2
Molecular Weight380.16 g/mol
Exact Mass379.01
IUPAC Name4-bromo-1,5-bis(prop-2-enyl)-3-[3-(trifluoromethyl)-1,2-oxazol-5-yl]imidazolidin-2-one
SMILESC=CCC1C(Br)N(c2cc(C(F)(F)F)no2)C(=O)N1CC=C
InChIInChI=1S/C13H13BrF3N3O2/c1-3-5-8-11(14)20(12(21)19(8)6-4-2)10-7-9(18-22-10)13(15,16)17/h3-4,7-8,11H,1-2,5-6H2
InChIKeyRDOCSKXNSAALRZ-UHFFFAOYSA-N
XLogP3.79
TPSA49.58 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.16
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-1,5-bis(prop-2-enyl)-3-[3-(trifluoromethyl)-1,2-oxazol-5-yl]imidazolidin-2-one?
The IUPAC name of 4-bromo-1,5-bis(prop-2-enyl)-3-[3-(trifluoromethyl)-1,2-oxazol-5-yl]imidazolidin-2-one (CID 20560590) is 4-bromo-1,5-bis(prop-2-enyl)-3-[3-(trifluoromethyl)-1,2-oxazol-5-yl]imidazolidin-2-one.
What is the SMILES notation for 4-bromo-1,5-bis(prop-2-enyl)-3-[3-(trifluoromethyl)-1,2-oxazol-5-yl]imidazolidin-2-one?
The canonical SMILES for 4-bromo-1,5-bis(prop-2-enyl)-3-[3-(trifluoromethyl)-1,2-oxazol-5-yl]imidazolidin-2-one is C=CCC1C(Br)N(c2cc(C(F)(F)F)no2)C(=O)N1CC=C.
What is the InChIKey of 4-bromo-1,5-bis(prop-2-enyl)-3-[3-(trifluoromethyl)-1,2-oxazol-5-yl]imidazolidin-2-one?
The InChIKey is RDOCSKXNSAALRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrF3N3O2/c1-3-5-8-11(14)20(12(21)19(8)6-4-2)10-7-9(18-22-10)13(15,16)17/h3-4,7-8,11H,1-2,5-6H2.
What are the key properties of 4-bromo-1,5-bis(prop-2-enyl)-3-[3-(trifluoromethyl)-1,2-oxazol-5-yl]imidazolidin-2-one?
4-bromo-1,5-bis(prop-2-enyl)-3-[3-(trifluoromethyl)-1,2-oxazol-5-yl]imidazolidin-2-one has a molecular weight of 380.16 g/mol, XLogP of 3.79, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1,5-bis(prop-2-enyl)-3-[3-(trifluoromethyl)-1,2-oxazol-5-yl]imidazolidin-2-one is sourced from PubChem (CID 20560590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).