4,4-dibromo-1,3-bis(4,4,4-trifluoro-1-methoxybutan-2-yl)imidazolidin-2-one

C13H18Br2F6N2O3 — CID 139925668

IUPAC4,4-dibromo-1,3-bis(4,4,4-trifluoro-1-methoxybutan-2-yl)imidazolidin-2-one
SMILESCOCC(CC(F)(F)F)N1CC(Br)(Br)N(C(COC)CC(F)(F)F)C1=O
InChIInChI=1S/C13H18Br2F6N2O3/c1-25-5-8(3-12(16,17)18)22-7-11(14,15)23(10(22)24)9(6-26-2)4-13(19,20)21/h8-9H,3-7H2,1-2H3
InChIKeyJKNOZGWGSZITGE-UHFFFAOYSA-N
MW524.09 g/mol
LogP4.10
Rot. Bonds8

About 4,4-dibromo-1,3-bis(4,4,4-trifluoro-1-methoxybutan-2-yl)imidazolidin-2-one

4,4-dibromo-1,3-bis(4,4,4-trifluoro-1-methoxybutan-2-yl)imidazolidin-2-one (PubChem CID 139925668) has the molecular formula C13H18Br2F6N2O3 and a molecular weight of 524.09 g/mol. Its IUPAC name is 4,4-dibromo-1,3-bis(4,4,4-trifluoro-1-methoxybutan-2-yl)imidazolidin-2-one.

Molecular Properties

Compound Name4,4-dibromo-1,3-bis(4,4,4-trifluoro-1-methoxybutan-2-yl)imidazolidin-2-one
PubChem CID139925668
Molecular FormulaC13H18Br2F6N2O3
Molecular Weight524.09 g/mol
Exact Mass521.96
IUPAC Name4,4-dibromo-1,3-bis(4,4,4-trifluoro-1-methoxybutan-2-yl)imidazolidin-2-one
SMILESCOCC(CC(F)(F)F)N1CC(Br)(Br)N(C(COC)CC(F)(F)F)C1=O
InChIInChI=1S/C13H18Br2F6N2O3/c1-25-5-8(3-12(16,17)18)22-7-11(14,15)23(10(22)24)9(6-26-2)4-13(19,20)21/h8-9H,3-7H2,1-2H3
InChIKeyJKNOZGWGSZITGE-UHFFFAOYSA-N
XLogP4.10
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.09
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-Iodo-1,3-bis(4,4,4-trifluoro-1-methoxybutan-2-yl)imidazolidin-2-one
CID 139925637
1-(2-Methoxyethyl)-3-(4,4,4-trifluoro-1-methoxybutan-2-yl)imidazolidin-2-one
CID 139925654
1-(2-Methoxyethyl)-3-[1,1,1-trifluoro-3-(trifluoromethoxy)butan-2-yl]imidazolidin-2-one
CID 139925658
1-(2-Methoxypentan-3-yl)-3-[2-(trifluoromethoxy)ethyl]-4-(trifluoromethyl)imidazolidin-2-one
CID 139925666
4-Methyl-1,3-bis[2-(trifluoromethoxy)ethyl]imidazolidin-2-one
CID 139925670
4,4,5-Trifluoro-1,3-bis(2-methoxypentan-3-yl)imidazolidin-2-one
CID 139925687
4-Fluoro-1,3-bis(2-methoxyethyl)-4,5-dimethylimidazolidin-2-one
CID 139925697
4,4,5,5-Tetrafluoro-1,3-bis[2-(trifluoromethoxy)pentan-3-yl]imidazolidin-2-one
CID 139925740
3-(2-Methoxyethyl)-1-(2-methoxy-2-methylpropyl)-4-(trifluoromethyl)imidazolidin-2-one
CID 139925750
4,4-Dibromo-2,2-difluoro-1,3-bis(4,4,4-trifluoro-1-methoxybutan-2-yl)imidazolidine
CID 139932696
2,2-Difluoro-1-(2-methoxyethyl)-3-(4,4,4-trifluoro-1-methoxybutan-2-yl)imidazolidine
CID 139932697

Frequently Asked Questions

What is the IUPAC name of 4,4-dibromo-1,3-bis(4,4,4-trifluoro-1-methoxybutan-2-yl)imidazolidin-2-one?
The IUPAC name of 4,4-dibromo-1,3-bis(4,4,4-trifluoro-1-methoxybutan-2-yl)imidazolidin-2-one (CID 139925668) is 4,4-dibromo-1,3-bis(4,4,4-trifluoro-1-methoxybutan-2-yl)imidazolidin-2-one.
What is the SMILES notation for 4,4-dibromo-1,3-bis(4,4,4-trifluoro-1-methoxybutan-2-yl)imidazolidin-2-one?
The canonical SMILES for 4,4-dibromo-1,3-bis(4,4,4-trifluoro-1-methoxybutan-2-yl)imidazolidin-2-one is COCC(CC(F)(F)F)N1CC(Br)(Br)N(C(COC)CC(F)(F)F)C1=O.
What is the InChIKey of 4,4-dibromo-1,3-bis(4,4,4-trifluoro-1-methoxybutan-2-yl)imidazolidin-2-one?
The InChIKey is JKNOZGWGSZITGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18Br2F6N2O3/c1-25-5-8(3-12(16,17)18)22-7-11(14,15)23(10(22)24)9(6-26-2)4-13(19,20)21/h8-9H,3-7H2,1-2H3.
What are the key properties of 4,4-dibromo-1,3-bis(4,4,4-trifluoro-1-methoxybutan-2-yl)imidazolidin-2-one?
4,4-dibromo-1,3-bis(4,4,4-trifluoro-1-methoxybutan-2-yl)imidazolidin-2-one has a molecular weight of 524.09 g/mol, XLogP of 4.10, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dibromo-1,3-bis(4,4,4-trifluoro-1-methoxybutan-2-yl)imidazolidin-2-one is sourced from PubChem (CID 139925668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).