5-bromo-4-[4-fluoro-3-(trifluoromethyl)phenoxy]-1H-pyrimidin-6-one

C11H5BrF4N2O2 — CID 102747301

IUPAC5-bromo-4-[4-fluoro-3-(trifluoromethyl)phenoxy]-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(Oc2ccc(F)c(C(F)(F)F)c2)c1Br
InChIInChI=1S/C11H5BrF4N2O2/c12-8-9(19)17-4-18-10(8)20-5-1-2-7(13)6(3-5)11(14,15)16/h1-4H,(H,17,18,19)
InChIKeyIXDTUHLKXGCZBF-UHFFFAOYSA-N
MW353.07 g/mol
LogP3.48
Rot. Bonds2

About 5-bromo-4-[4-fluoro-3-(trifluoromethyl)phenoxy]-1H-pyrimidin-6-one

5-bromo-4-[4-fluoro-3-(trifluoromethyl)phenoxy]-1H-pyrimidin-6-one (PubChem CID 102747301) has the molecular formula C11H5BrF4N2O2 and a molecular weight of 353.07 g/mol. Its IUPAC name is 5-bromo-4-[4-fluoro-3-(trifluoromethyl)phenoxy]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-bromo-4-[4-fluoro-3-(trifluoromethyl)phenoxy]-1H-pyrimidin-6-one
PubChem CID102747301
Molecular FormulaC11H5BrF4N2O2
Molecular Weight353.07 g/mol
Exact Mass351.95
IUPAC Name5-bromo-4-[4-fluoro-3-(trifluoromethyl)phenoxy]-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(Oc2ccc(F)c(C(F)(F)F)c2)c1Br
InChIInChI=1S/C11H5BrF4N2O2/c12-8-9(19)17-4-18-10(8)20-5-1-2-7(13)6(3-5)11(14,15)16/h1-4H,(H,17,18,19)
InChIKeyIXDTUHLKXGCZBF-UHFFFAOYSA-N
XLogP3.48
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.07
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-[4-fluoro-3-(trifluoromethyl)phenoxy]-1H-pyrimidin-6-one?
The IUPAC name of 5-bromo-4-[4-fluoro-3-(trifluoromethyl)phenoxy]-1H-pyrimidin-6-one (CID 102747301) is 5-bromo-4-[4-fluoro-3-(trifluoromethyl)phenoxy]-1H-pyrimidin-6-one.
What is the SMILES notation for 5-bromo-4-[4-fluoro-3-(trifluoromethyl)phenoxy]-1H-pyrimidin-6-one?
The canonical SMILES for 5-bromo-4-[4-fluoro-3-(trifluoromethyl)phenoxy]-1H-pyrimidin-6-one is O=c1[nH]cnc(Oc2ccc(F)c(C(F)(F)F)c2)c1Br.
What is the InChIKey of 5-bromo-4-[4-fluoro-3-(trifluoromethyl)phenoxy]-1H-pyrimidin-6-one?
The InChIKey is IXDTUHLKXGCZBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H5BrF4N2O2/c12-8-9(19)17-4-18-10(8)20-5-1-2-7(13)6(3-5)11(14,15)16/h1-4H,(H,17,18,19).
What are the key properties of 5-bromo-4-[4-fluoro-3-(trifluoromethyl)phenoxy]-1H-pyrimidin-6-one?
5-bromo-4-[4-fluoro-3-(trifluoromethyl)phenoxy]-1H-pyrimidin-6-one has a molecular weight of 353.07 g/mol, XLogP of 3.48, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-[4-fluoro-3-(trifluoromethyl)phenoxy]-1H-pyrimidin-6-one is sourced from PubChem (CID 102747301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).