5-bromo-4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-1H-pyrimidin-6-one

C7H3BrF6N2O2 — CID 102722621

IUPAC5-bromo-4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(OC(C(F)(F)F)C(F)(F)F)c1Br
InChIInChI=1S/C7H3BrF6N2O2/c8-2-3(17)15-1-16-4(2)18-5(6(9,10)11)7(12,13)14/h1,5H,(H,15,16,17)
InChIKeyWQLJEWIUDKKNLE-UHFFFAOYSA-N
MW341.01 g/mol
LogP2.40
Rot. Bonds2

About 5-bromo-4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-1H-pyrimidin-6-one

5-bromo-4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-1H-pyrimidin-6-one (PubChem CID 102722621) has the molecular formula C7H3BrF6N2O2 and a molecular weight of 341.01 g/mol. Its IUPAC name is 5-bromo-4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-bromo-4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-1H-pyrimidin-6-one
PubChem CID102722621
Molecular FormulaC7H3BrF6N2O2
Molecular Weight341.01 g/mol
Exact Mass339.93
IUPAC Name5-bromo-4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(OC(C(F)(F)F)C(F)(F)F)c1Br
InChIInChI=1S/C7H3BrF6N2O2/c8-2-3(17)15-1-16-4(2)18-5(6(9,10)11)7(12,13)14/h1,5H,(H,15,16,17)
InChIKeyWQLJEWIUDKKNLE-UHFFFAOYSA-N
XLogP2.40
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.01
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-bromo-4-(2,2,3,3,3-pentafluoropropoxy)-1H-pyrimidin-6-one
CID 103241784
4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-5-iodo-1H-pyrimidin-6-one
CID 113728702
5-bromo-4-(2,2,2-trifluoroethoxy)-1H-pyrimidin-6-one
CID 114675908
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
5-bromo-4-(2,2-difluoroethoxy)-1H-pyrimidin-6-one
CID 114676546
5-bromo-4-(4,4,4-trifluorobutoxy)-1H-pyrimidin-6-one
CID 114676552
5-bromo-4-(3,3,3-trifluoropropoxy)-1H-pyrimidin-6-one
CID 114676564
5-bromo-4-ethoxy-1H-pyrimidin-6-one
CID 114675915
5-bromo-4-propan-2-yloxy-1H-pyrimidin-6-one
CID 114676108
5-bromo-4-butan-2-yloxy-1H-pyrimidin-6-one
CID 114676255

Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-1H-pyrimidin-6-one?
The IUPAC name of 5-bromo-4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-1H-pyrimidin-6-one (CID 102722621) is 5-bromo-4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-1H-pyrimidin-6-one.
What is the SMILES notation for 5-bromo-4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-1H-pyrimidin-6-one?
The canonical SMILES for 5-bromo-4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-1H-pyrimidin-6-one is O=c1[nH]cnc(OC(C(F)(F)F)C(F)(F)F)c1Br.
What is the InChIKey of 5-bromo-4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-1H-pyrimidin-6-one?
The InChIKey is WQLJEWIUDKKNLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H3BrF6N2O2/c8-2-3(17)15-1-16-4(2)18-5(6(9,10)11)7(12,13)14/h1,5H,(H,15,16,17).
What are the key properties of 5-bromo-4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-1H-pyrimidin-6-one?
5-bromo-4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-1H-pyrimidin-6-one has a molecular weight of 341.01 g/mol, XLogP of 2.40, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-1H-pyrimidin-6-one is sourced from PubChem (CID 102722621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).