3-[2,6-dibromo-4-(trifluoromethyl)phenyl]-6-(1,1,2,2,2-pentafluoroethyl)pyrimidin-4-one

C13H4Br2F8N2O — CID 150532651

IUPAC3-[2,6-dibromo-4-(trifluoromethyl)phenyl]-6-(1,1,2,2,2-pentafluoroethyl)pyrimidin-4-one
SMILESO=c1cc(C(F)(F)C(F)(F)F)ncn1-c1c(Br)cc(C(F)(F)F)cc1Br
InChIInChI=1S/C13H4Br2F8N2O/c14-6-1-5(12(18,19)20)2-7(15)10(6)25-4-24-8(3-9(25)26)11(16,17)13(21,22)23/h1-4H
InChIKeyIEEFBBUNRHJDET-UHFFFAOYSA-N
MW515.98 g/mol
LogP5.43
Rot. Bonds2

About 3-[2,6-dibromo-4-(trifluoromethyl)phenyl]-6-(1,1,2,2,2-pentafluoroethyl)pyrimidin-4-one

3-[2,6-dibromo-4-(trifluoromethyl)phenyl]-6-(1,1,2,2,2-pentafluoroethyl)pyrimidin-4-one (PubChem CID 150532651) has the molecular formula C13H4Br2F8N2O and a molecular weight of 515.98 g/mol. Its IUPAC name is 3-[2,6-dibromo-4-(trifluoromethyl)phenyl]-6-(1,1,2,2,2-pentafluoroethyl)pyrimidin-4-one.

Molecular Properties

Compound Name3-[2,6-dibromo-4-(trifluoromethyl)phenyl]-6-(1,1,2,2,2-pentafluoroethyl)pyrimidin-4-one
PubChem CID150532651
Molecular FormulaC13H4Br2F8N2O
Molecular Weight515.98 g/mol
Exact Mass513.86
IUPAC Name3-[2,6-dibromo-4-(trifluoromethyl)phenyl]-6-(1,1,2,2,2-pentafluoroethyl)pyrimidin-4-one
SMILESO=c1cc(C(F)(F)C(F)(F)F)ncn1-c1c(Br)cc(C(F)(F)F)cc1Br
InChIInChI=1S/C13H4Br2F8N2O/c14-6-1-5(12(18,19)20)2-7(15)10(6)25-4-24-8(3-9(25)26)11(16,17)13(21,22)23/h1-4H
InChIKeyIEEFBBUNRHJDET-UHFFFAOYSA-N
XLogP5.43
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.98
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2,6-dibromo-4-(trifluoromethyl)phenyl]-6-(1,1,2,2,2-pentafluoroethyl)pyrimidin-4-one?
The IUPAC name of 3-[2,6-dibromo-4-(trifluoromethyl)phenyl]-6-(1,1,2,2,2-pentafluoroethyl)pyrimidin-4-one (CID 150532651) is 3-[2,6-dibromo-4-(trifluoromethyl)phenyl]-6-(1,1,2,2,2-pentafluoroethyl)pyrimidin-4-one.
What is the SMILES notation for 3-[2,6-dibromo-4-(trifluoromethyl)phenyl]-6-(1,1,2,2,2-pentafluoroethyl)pyrimidin-4-one?
The canonical SMILES for 3-[2,6-dibromo-4-(trifluoromethyl)phenyl]-6-(1,1,2,2,2-pentafluoroethyl)pyrimidin-4-one is O=c1cc(C(F)(F)C(F)(F)F)ncn1-c1c(Br)cc(C(F)(F)F)cc1Br.
What is the InChIKey of 3-[2,6-dibromo-4-(trifluoromethyl)phenyl]-6-(1,1,2,2,2-pentafluoroethyl)pyrimidin-4-one?
The InChIKey is IEEFBBUNRHJDET-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H4Br2F8N2O/c14-6-1-5(12(18,19)20)2-7(15)10(6)25-4-24-8(3-9(25)26)11(16,17)13(21,22)23/h1-4H.
What are the key properties of 3-[2,6-dibromo-4-(trifluoromethyl)phenyl]-6-(1,1,2,2,2-pentafluoroethyl)pyrimidin-4-one?
3-[2,6-dibromo-4-(trifluoromethyl)phenyl]-6-(1,1,2,2,2-pentafluoroethyl)pyrimidin-4-one has a molecular weight of 515.98 g/mol, XLogP of 5.43, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,6-dibromo-4-(trifluoromethyl)phenyl]-6-(1,1,2,2,2-pentafluoroethyl)pyrimidin-4-one is sourced from PubChem (CID 150532651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).