4-[2-(4-bromophenyl)ethenyl]-6-(trifluoromethyl)-1H-pyrimidin-2-one

C13H8BrF3N2O — CID 2992729

IUPAC4-[2-(4-bromophenyl)ethenyl]-6-(trifluoromethyl)-1H-pyrimidin-2-one
SMILESO=c1nc(C=Cc2ccc(Br)cc2)cc(C(F)(F)F)[nH]1
InChIInChI=1S/C13H8BrF3N2O/c14-9-4-1-8(2-5-9)3-6-10-7-11(13(15,16)17)19-12(20)18-10/h1-7H,(H,18,19,20)
InChIKeyVTCNXOYHQZLWND-UHFFFAOYSA-N
MW345.12 g/mol
LogP3.72
Rot. Bonds2

About 4-[2-(4-bromophenyl)ethenyl]-6-(trifluoromethyl)-1H-pyrimidin-2-one

4-[2-(4-bromophenyl)ethenyl]-6-(trifluoromethyl)-1H-pyrimidin-2-one (PubChem CID 2992729) has the molecular formula C13H8BrF3N2O and a molecular weight of 345.12 g/mol. Its IUPAC name is 4-[2-(4-bromophenyl)ethenyl]-6-(trifluoromethyl)-1H-pyrimidin-2-one.

Molecular Properties

Compound Name4-[2-(4-bromophenyl)ethenyl]-6-(trifluoromethyl)-1H-pyrimidin-2-one
PubChem CID2992729
Molecular FormulaC13H8BrF3N2O
Molecular Weight345.12 g/mol
Exact Mass343.98
IUPAC Name4-[2-(4-bromophenyl)ethenyl]-6-(trifluoromethyl)-1H-pyrimidin-2-one
SMILESO=c1nc(C=Cc2ccc(Br)cc2)cc(C(F)(F)F)[nH]1
InChIInChI=1S/C13H8BrF3N2O/c14-9-4-1-8(2-5-9)3-6-10-7-11(13(15,16)17)19-12(20)18-10/h1-7H,(H,18,19,20)
InChIKeyVTCNXOYHQZLWND-UHFFFAOYSA-N
XLogP3.72
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.12
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-bromophenyl)ethenyl]-6-(trifluoromethyl)-1H-pyrimidin-2-one?
The IUPAC name of 4-[2-(4-bromophenyl)ethenyl]-6-(trifluoromethyl)-1H-pyrimidin-2-one (CID 2992729) is 4-[2-(4-bromophenyl)ethenyl]-6-(trifluoromethyl)-1H-pyrimidin-2-one.
What is the SMILES notation for 4-[2-(4-bromophenyl)ethenyl]-6-(trifluoromethyl)-1H-pyrimidin-2-one?
The canonical SMILES for 4-[2-(4-bromophenyl)ethenyl]-6-(trifluoromethyl)-1H-pyrimidin-2-one is O=c1nc(C=Cc2ccc(Br)cc2)cc(C(F)(F)F)[nH]1.
What is the InChIKey of 4-[2-(4-bromophenyl)ethenyl]-6-(trifluoromethyl)-1H-pyrimidin-2-one?
The InChIKey is VTCNXOYHQZLWND-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8BrF3N2O/c14-9-4-1-8(2-5-9)3-6-10-7-11(13(15,16)17)19-12(20)18-10/h1-7H,(H,18,19,20).
What are the key properties of 4-[2-(4-bromophenyl)ethenyl]-6-(trifluoromethyl)-1H-pyrimidin-2-one?
4-[2-(4-bromophenyl)ethenyl]-6-(trifluoromethyl)-1H-pyrimidin-2-one has a molecular weight of 345.12 g/mol, XLogP of 3.72, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-bromophenyl)ethenyl]-6-(trifluoromethyl)-1H-pyrimidin-2-one is sourced from PubChem (CID 2992729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).