1-[2-(2,5-dibromothiophen-3-yl)-2-oxoethyl]-5-(trifluoromethyl)pyridin-2-one

C12H6Br2F3NO2S — CID 60656508

IUPAC1-[2-(2,5-dibromothiophen-3-yl)-2-oxoethyl]-5-(trifluoromethyl)pyridin-2-one
SMILESO=C(Cn1cc(C(F)(F)F)ccc1=O)c1cc(Br)sc1Br
InChIInChI=1S/C12H6Br2F3NO2S/c13-9-3-7(11(14)21-9)8(19)5-18-4-6(12(15,16)17)1-2-10(18)20/h1-4H,5H2
InChIKeyNIBZJHFABZZBGO-UHFFFAOYSA-N
MW445.05 g/mol
LogP4.34
Rot. Bonds3

About 1-[2-(2,5-dibromothiophen-3-yl)-2-oxoethyl]-5-(trifluoromethyl)pyridin-2-one

1-[2-(2,5-dibromothiophen-3-yl)-2-oxoethyl]-5-(trifluoromethyl)pyridin-2-one (PubChem CID 60656508) has the molecular formula C12H6Br2F3NO2S and a molecular weight of 445.05 g/mol. Its IUPAC name is 1-[2-(2,5-dibromothiophen-3-yl)-2-oxoethyl]-5-(trifluoromethyl)pyridin-2-one.

Molecular Properties

Compound Name1-[2-(2,5-dibromothiophen-3-yl)-2-oxoethyl]-5-(trifluoromethyl)pyridin-2-one
PubChem CID60656508
Molecular FormulaC12H6Br2F3NO2S
Molecular Weight445.05 g/mol
Exact Mass442.84
IUPAC Name1-[2-(2,5-dibromothiophen-3-yl)-2-oxoethyl]-5-(trifluoromethyl)pyridin-2-one
SMILESO=C(Cn1cc(C(F)(F)F)ccc1=O)c1cc(Br)sc1Br
InChIInChI=1S/C12H6Br2F3NO2S/c13-9-3-7(11(14)21-9)8(19)5-18-4-6(12(15,16)17)1-2-10(18)20/h1-4H,5H2
InChIKeyNIBZJHFABZZBGO-UHFFFAOYSA-N
XLogP4.34
TPSA39.07 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.05
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,5-dibromothiophen-3-yl)-2-oxoethyl]-5-(trifluoromethyl)pyridin-2-one?
The IUPAC name of 1-[2-(2,5-dibromothiophen-3-yl)-2-oxoethyl]-5-(trifluoromethyl)pyridin-2-one (CID 60656508) is 1-[2-(2,5-dibromothiophen-3-yl)-2-oxoethyl]-5-(trifluoromethyl)pyridin-2-one.
What is the SMILES notation for 1-[2-(2,5-dibromothiophen-3-yl)-2-oxoethyl]-5-(trifluoromethyl)pyridin-2-one?
The canonical SMILES for 1-[2-(2,5-dibromothiophen-3-yl)-2-oxoethyl]-5-(trifluoromethyl)pyridin-2-one is O=C(Cn1cc(C(F)(F)F)ccc1=O)c1cc(Br)sc1Br.
What is the InChIKey of 1-[2-(2,5-dibromothiophen-3-yl)-2-oxoethyl]-5-(trifluoromethyl)pyridin-2-one?
The InChIKey is NIBZJHFABZZBGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6Br2F3NO2S/c13-9-3-7(11(14)21-9)8(19)5-18-4-6(12(15,16)17)1-2-10(18)20/h1-4H,5H2.
What are the key properties of 1-[2-(2,5-dibromothiophen-3-yl)-2-oxoethyl]-5-(trifluoromethyl)pyridin-2-one?
1-[2-(2,5-dibromothiophen-3-yl)-2-oxoethyl]-5-(trifluoromethyl)pyridin-2-one has a molecular weight of 445.05 g/mol, XLogP of 4.34, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,5-dibromothiophen-3-yl)-2-oxoethyl]-5-(trifluoromethyl)pyridin-2-one is sourced from PubChem (CID 60656508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).