5-bromo-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione

C6H4BrF3N2O2 — CID 63776730

IUPAC5-bromo-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione
SMILESO=c1[nH]c(=O)n(CC(F)(F)F)cc1Br
InChIInChI=1S/C6H4BrF3N2O2/c7-3-1-12(2-6(8,9)10)5(14)11-4(3)13/h1H,2H2,(H,11,13,14)
InChIKeyDBBDTYLUHQDSKW-UHFFFAOYSA-N
MW273.01 g/mol
LogP0.86
Rot. Bonds1

About 5-bromo-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione

5-bromo-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione (PubChem CID 63776730) has the molecular formula C6H4BrF3N2O2 and a molecular weight of 273.01 g/mol. Its IUPAC name is 5-bromo-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-bromo-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione
PubChem CID63776730
Molecular FormulaC6H4BrF3N2O2
Molecular Weight273.01 g/mol
Exact Mass271.94
IUPAC Name5-bromo-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione
SMILESO=c1[nH]c(=O)n(CC(F)(F)F)cc1Br
InChIInChI=1S/C6H4BrF3N2O2/c7-3-1-12(2-6(8,9)10)5(14)11-4(3)13/h1H,2H2,(H,11,13,14)
InChIKeyDBBDTYLUHQDSKW-UHFFFAOYSA-N
XLogP0.86
TPSA54.86 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.01
LogP ≤ 50.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione?
The IUPAC name of 5-bromo-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione (CID 63776730) is 5-bromo-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione.
What is the SMILES notation for 5-bromo-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione?
The canonical SMILES for 5-bromo-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione is O=c1[nH]c(=O)n(CC(F)(F)F)cc1Br.
What is the InChIKey of 5-bromo-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione?
The InChIKey is DBBDTYLUHQDSKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4BrF3N2O2/c7-3-1-12(2-6(8,9)10)5(14)11-4(3)13/h1H,2H2,(H,11,13,14).
What are the key properties of 5-bromo-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione?
5-bromo-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione has a molecular weight of 273.01 g/mol, XLogP of 0.86, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione is sourced from PubChem (CID 63776730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).