5-bromo-4-(2,2,2-trifluoroethoxy)-1H-pyrimidin-6-one

C6H4BrF3N2O2 — CID 114675908

IUPAC5-bromo-4-(2,2,2-trifluoroethoxy)-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(OCC(F)(F)F)c1Br
InChIInChI=1S/C6H4BrF3N2O2/c7-3-4(13)11-2-12-5(3)14-1-6(8,9)10/h2H,1H2,(H,11,12,13)
InChIKeyOJMZPBIFCKAVFN-UHFFFAOYSA-N
MW273.01 g/mol
LogP1.47
Rot. Bonds2

About 5-bromo-4-(2,2,2-trifluoroethoxy)-1H-pyrimidin-6-one

5-bromo-4-(2,2,2-trifluoroethoxy)-1H-pyrimidin-6-one (PubChem CID 114675908) has the molecular formula C6H4BrF3N2O2 and a molecular weight of 273.01 g/mol. Its IUPAC name is 5-bromo-4-(2,2,2-trifluoroethoxy)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-bromo-4-(2,2,2-trifluoroethoxy)-1H-pyrimidin-6-one
PubChem CID114675908
Molecular FormulaC6H4BrF3N2O2
Molecular Weight273.01 g/mol
Exact Mass271.94
IUPAC Name5-bromo-4-(2,2,2-trifluoroethoxy)-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(OCC(F)(F)F)c1Br
InChIInChI=1S/C6H4BrF3N2O2/c7-3-4(13)11-2-12-5(3)14-1-6(8,9)10/h2H,1H2,(H,11,12,13)
InChIKeyOJMZPBIFCKAVFN-UHFFFAOYSA-N
XLogP1.47
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.01
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(2,2,2-trifluoroethoxy)-1H-pyrimidin-6-one
CID 103240553
5-bromo-4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-1H-pyrimidin-6-one
CID 102722621
5-bromo-4-(2,2,3,3,3-pentafluoropropoxy)-1H-pyrimidin-6-one
CID 103241784
4-(2,2-difluoroethoxy)-1H-pyrimidin-6-one
CID 103241907
4-(3,3,3-trifluoropropoxy)-1H-pyrimidin-6-one
CID 103241930
5-iodo-4-(2,2,3,3,3-pentafluoropropoxy)-1H-pyrimidin-6-one
CID 113792787
5-iodo-4-(2,2,2-trifluoroethoxy)-1H-pyrimidin-6-one
CID 114675907
5-iodo-4-(2,2,3,3-tetrafluoropropoxy)-1H-pyrimidin-6-one
CID 114676157
5-bromo-4-(2,2,3,3-tetrafluoropropoxy)-1H-pyrimidin-6-one
CID 114676158
5-bromo-4-(1,1,1-trifluoropropan-2-yloxy)-1H-pyrimidin-6-one
CID 114676492
4-(2,2-difluoroethoxy)-5-iodo-1H-pyrimidin-6-one
CID 114676545
5-bromo-4-(2,2-difluoroethoxy)-1H-pyrimidin-6-one
CID 114676546

Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-(2,2,2-trifluoroethoxy)-1H-pyrimidin-6-one?
The IUPAC name of 5-bromo-4-(2,2,2-trifluoroethoxy)-1H-pyrimidin-6-one (CID 114675908) is 5-bromo-4-(2,2,2-trifluoroethoxy)-1H-pyrimidin-6-one.
What is the SMILES notation for 5-bromo-4-(2,2,2-trifluoroethoxy)-1H-pyrimidin-6-one?
The canonical SMILES for 5-bromo-4-(2,2,2-trifluoroethoxy)-1H-pyrimidin-6-one is O=c1[nH]cnc(OCC(F)(F)F)c1Br.
What is the InChIKey of 5-bromo-4-(2,2,2-trifluoroethoxy)-1H-pyrimidin-6-one?
The InChIKey is OJMZPBIFCKAVFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4BrF3N2O2/c7-3-4(13)11-2-12-5(3)14-1-6(8,9)10/h2H,1H2,(H,11,12,13).
What are the key properties of 5-bromo-4-(2,2,2-trifluoroethoxy)-1H-pyrimidin-6-one?
5-bromo-4-(2,2,2-trifluoroethoxy)-1H-pyrimidin-6-one has a molecular weight of 273.01 g/mol, XLogP of 1.47, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-(2,2,2-trifluoroethoxy)-1H-pyrimidin-6-one is sourced from PubChem (CID 114675908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).