1-[2-(5-bromothiophen-2-yl)-2-oxoethyl]-6-(trifluoromethyl)pyridin-2-one

C12H7BrF3NO2S — CID 81319875

IUPAC1-[2-(5-bromothiophen-2-yl)-2-oxoethyl]-6-(trifluoromethyl)pyridin-2-one
SMILESO=C(Cn1c(C(F)(F)F)cccc1=O)c1ccc(Br)s1
InChIInChI=1S/C12H7BrF3NO2S/c13-10-5-4-8(20-10)7(18)6-17-9(12(14,15)16)2-1-3-11(17)19/h1-5H,6H2
InChIKeyKUADHJMSBXKEIV-UHFFFAOYSA-N
MW366.16 g/mol
LogP3.57
Rot. Bonds3

About 1-[2-(5-bromothiophen-2-yl)-2-oxoethyl]-6-(trifluoromethyl)pyridin-2-one

1-[2-(5-bromothiophen-2-yl)-2-oxoethyl]-6-(trifluoromethyl)pyridin-2-one (PubChem CID 81319875) has the molecular formula C12H7BrF3NO2S and a molecular weight of 366.16 g/mol. Its IUPAC name is 1-[2-(5-bromothiophen-2-yl)-2-oxoethyl]-6-(trifluoromethyl)pyridin-2-one.

Molecular Properties

Compound Name1-[2-(5-bromothiophen-2-yl)-2-oxoethyl]-6-(trifluoromethyl)pyridin-2-one
PubChem CID81319875
Molecular FormulaC12H7BrF3NO2S
Molecular Weight366.16 g/mol
Exact Mass364.93
IUPAC Name1-[2-(5-bromothiophen-2-yl)-2-oxoethyl]-6-(trifluoromethyl)pyridin-2-one
SMILESO=C(Cn1c(C(F)(F)F)cccc1=O)c1ccc(Br)s1
InChIInChI=1S/C12H7BrF3NO2S/c13-10-5-4-8(20-10)7(18)6-17-9(12(14,15)16)2-1-3-11(17)19/h1-5H,6H2
InChIKeyKUADHJMSBXKEIV-UHFFFAOYSA-N
XLogP3.57
TPSA39.07 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.16
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[2-(5-bromothiophen-2-yl)-2-oxoethyl]-6-(trifluoromethyl)pyridin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[2-(5-bromothiophen-2-yl)-2-oxoethyl]-6-(trifluoromethyl)pyridin-2-one?
The IUPAC name of 1-[2-(5-bromothiophen-2-yl)-2-oxoethyl]-6-(trifluoromethyl)pyridin-2-one (CID 81319875) is 1-[2-(5-bromothiophen-2-yl)-2-oxoethyl]-6-(trifluoromethyl)pyridin-2-one.
What is the SMILES notation for 1-[2-(5-bromothiophen-2-yl)-2-oxoethyl]-6-(trifluoromethyl)pyridin-2-one?
The canonical SMILES for 1-[2-(5-bromothiophen-2-yl)-2-oxoethyl]-6-(trifluoromethyl)pyridin-2-one is O=C(Cn1c(C(F)(F)F)cccc1=O)c1ccc(Br)s1.
What is the InChIKey of 1-[2-(5-bromothiophen-2-yl)-2-oxoethyl]-6-(trifluoromethyl)pyridin-2-one?
The InChIKey is KUADHJMSBXKEIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7BrF3NO2S/c13-10-5-4-8(20-10)7(18)6-17-9(12(14,15)16)2-1-3-11(17)19/h1-5H,6H2.
What are the key properties of 1-[2-(5-bromothiophen-2-yl)-2-oxoethyl]-6-(trifluoromethyl)pyridin-2-one?
1-[2-(5-bromothiophen-2-yl)-2-oxoethyl]-6-(trifluoromethyl)pyridin-2-one has a molecular weight of 366.16 g/mol, XLogP of 3.57, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(5-bromothiophen-2-yl)-2-oxoethyl]-6-(trifluoromethyl)pyridin-2-one is sourced from PubChem (CID 81319875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).