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

C6H4BrF3N2O — CID 66307880

IUPAC5-bromo-3-(2,2,2-trifluoroethyl)pyrimidin-4-one
SMILESO=c1c(Br)cncn1CC(F)(F)F
InChIInChI=1S/C6H4BrF3N2O/c7-4-1-11-3-12(5(4)13)2-6(8,9)10/h1,3H,2H2
InChIKeyHVXKIJGRDMURAU-UHFFFAOYSA-N
MW257.01 g/mol
LogP1.57
Rot. Bonds1

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

5-bromo-3-(2,2,2-trifluoroethyl)pyrimidin-4-one (PubChem CID 66307880) has the molecular formula C6H4BrF3N2O and a molecular weight of 257.01 g/mol. Its IUPAC name is 5-bromo-3-(2,2,2-trifluoroethyl)pyrimidin-4-one.

Molecular Properties

Compound Name5-bromo-3-(2,2,2-trifluoroethyl)pyrimidin-4-one
PubChem CID66307880
Molecular FormulaC6H4BrF3N2O
Molecular Weight257.01 g/mol
Exact Mass255.95
IUPAC Name5-bromo-3-(2,2,2-trifluoroethyl)pyrimidin-4-one
SMILESO=c1c(Br)cncn1CC(F)(F)F
InChIInChI=1S/C6H4BrF3N2O/c7-4-1-11-3-12(5(4)13)2-6(8,9)10/h1,3H,2H2
InChIKeyHVXKIJGRDMURAU-UHFFFAOYSA-N
XLogP1.57
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.01
LogP ≤ 51.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-(2,2,2-trifluoroethyl)pyrimidin-4-one?
The IUPAC name of 5-bromo-3-(2,2,2-trifluoroethyl)pyrimidin-4-one (CID 66307880) is 5-bromo-3-(2,2,2-trifluoroethyl)pyrimidin-4-one.
What is the SMILES notation for 5-bromo-3-(2,2,2-trifluoroethyl)pyrimidin-4-one?
The canonical SMILES for 5-bromo-3-(2,2,2-trifluoroethyl)pyrimidin-4-one is O=c1c(Br)cncn1CC(F)(F)F.
What is the InChIKey of 5-bromo-3-(2,2,2-trifluoroethyl)pyrimidin-4-one?
The InChIKey is HVXKIJGRDMURAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4BrF3N2O/c7-4-1-11-3-12(5(4)13)2-6(8,9)10/h1,3H,2H2.
What are the key properties of 5-bromo-3-(2,2,2-trifluoroethyl)pyrimidin-4-one?
5-bromo-3-(2,2,2-trifluoroethyl)pyrimidin-4-one has a molecular weight of 257.01 g/mol, XLogP of 1.57, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-(2,2,2-trifluoroethyl)pyrimidin-4-one is sourced from PubChem (CID 66307880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).