5-bromo-3-(2,2,2-trifluoroethoxymethyl)pyrimidin-4-one

C7H6BrF3N2O2 — CID 106705702

IUPAC5-bromo-3-(2,2,2-trifluoroethoxymethyl)pyrimidin-4-one
SMILESO=c1c(Br)cncn1COCC(F)(F)F
InChIInChI=1S/C7H6BrF3N2O2/c8-5-1-12-3-13(6(5)14)4-15-2-7(9,10)11/h1,3H,2,4H2
InChIKeyJGHHBAFTNPFXQZ-UHFFFAOYSA-N
MW287.03 g/mol
LogP1.54
Rot. Bonds3

About 5-bromo-3-(2,2,2-trifluoroethoxymethyl)pyrimidin-4-one

5-bromo-3-(2,2,2-trifluoroethoxymethyl)pyrimidin-4-one (PubChem CID 106705702) has the molecular formula C7H6BrF3N2O2 and a molecular weight of 287.03 g/mol. Its IUPAC name is 5-bromo-3-(2,2,2-trifluoroethoxymethyl)pyrimidin-4-one.

Molecular Properties

Compound Name5-bromo-3-(2,2,2-trifluoroethoxymethyl)pyrimidin-4-one
PubChem CID106705702
Molecular FormulaC7H6BrF3N2O2
Molecular Weight287.03 g/mol
Exact Mass285.96
IUPAC Name5-bromo-3-(2,2,2-trifluoroethoxymethyl)pyrimidin-4-one
SMILESO=c1c(Br)cncn1COCC(F)(F)F
InChIInChI=1S/C7H6BrF3N2O2/c8-5-1-12-3-13(6(5)14)4-15-2-7(9,10)11/h1,3H,2,4H2
InChIKeyJGHHBAFTNPFXQZ-UHFFFAOYSA-N
XLogP1.54
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.03
LogP ≤ 51.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5-Bromo-3-(2,2,2-trifluoroethyl)-3,4-dihydropyrimidin-4-one
CID 66307880
5-Bromo-3-(2,2-difluoroethyl)pyrimidin-4-one
CID 66308916
5-Bromo-3-methyl-2-(2,2,3,3,3-pentafluoropropoxy)pyrimidin-4-one
CID 149328876
5-Bromo-2-(2,2-difluoropropoxy)-3-methylpyrimidin-4-one
CID 157992189
5-Bromo-3-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-4-one
CID 66308926
5-Bromo-3-[3-(2,2,2-trifluoroethoxy)propyl]pyrimidin-4-one
CID 66309772
5-Bromo-3-(difluoromethyl)pyrimidin-4-one
CID 66310841
5-Bromo-3-(3,3,3-trifluoropropyl)pyrimidin-4-one
CID 66310852
5-Bromo-3-[2-(trifluoromethoxy)ethyl]pyrimidin-4-one
CID 66311062
5-Bromo-2-methyl-3-(2,2,2-trifluoroethoxymethyl)pyrimidin-4-one
CID 106705704
5-Iodo-3-(2,2,2-trifluoroethoxymethyl)pyrimidin-4-one
CID 106705705
5-Bromo-6-chloro-3-(2,2,2-trifluoroethoxymethyl)pyrimidin-4-one
CID 106705730

Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-(2,2,2-trifluoroethoxymethyl)pyrimidin-4-one?
The IUPAC name of 5-bromo-3-(2,2,2-trifluoroethoxymethyl)pyrimidin-4-one (CID 106705702) is 5-bromo-3-(2,2,2-trifluoroethoxymethyl)pyrimidin-4-one.
What is the SMILES notation for 5-bromo-3-(2,2,2-trifluoroethoxymethyl)pyrimidin-4-one?
The canonical SMILES for 5-bromo-3-(2,2,2-trifluoroethoxymethyl)pyrimidin-4-one is O=c1c(Br)cncn1COCC(F)(F)F.
What is the InChIKey of 5-bromo-3-(2,2,2-trifluoroethoxymethyl)pyrimidin-4-one?
The InChIKey is JGHHBAFTNPFXQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6BrF3N2O2/c8-5-1-12-3-13(6(5)14)4-15-2-7(9,10)11/h1,3H,2,4H2.
What are the key properties of 5-bromo-3-(2,2,2-trifluoroethoxymethyl)pyrimidin-4-one?
5-bromo-3-(2,2,2-trifluoroethoxymethyl)pyrimidin-4-one has a molecular weight of 287.03 g/mol, XLogP of 1.54, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-(2,2,2-trifluoroethoxymethyl)pyrimidin-4-one is sourced from PubChem (CID 106705702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).