5-bromo-4-methyl-3-(2,2,2-trifluoroethoxy)-1H-pyridin-2-one

C8H7BrF3NO2 — CID 118025083

IUPAC5-bromo-4-methyl-3-(2,2,2-trifluoroethoxy)-1H-pyridin-2-one
SMILESCc1c(Br)c[nH]c(=O)c1OCC(F)(F)F
InChIInChI=1S/C8H7BrF3NO2/c1-4-5(9)2-13-7(14)6(4)15-3-8(10,11)12/h2H,3H2,1H3,(H,13,14)
InChIKeyILXNSGPHXIJWFY-UHFFFAOYSA-N
MW286.05 g/mol
LogP2.39
Rot. Bonds2

About 5-bromo-4-methyl-3-(2,2,2-trifluoroethoxy)-1H-pyridin-2-one

5-bromo-4-methyl-3-(2,2,2-trifluoroethoxy)-1H-pyridin-2-one (PubChem CID 118025083) has the molecular formula C8H7BrF3NO2 and a molecular weight of 286.05 g/mol. Its IUPAC name is 5-bromo-4-methyl-3-(2,2,2-trifluoroethoxy)-1H-pyridin-2-one.

Molecular Properties

Compound Name5-bromo-4-methyl-3-(2,2,2-trifluoroethoxy)-1H-pyridin-2-one
PubChem CID118025083
Molecular FormulaC8H7BrF3NO2
Molecular Weight286.05 g/mol
Exact Mass284.96
IUPAC Name5-bromo-4-methyl-3-(2,2,2-trifluoroethoxy)-1H-pyridin-2-one
SMILESCc1c(Br)c[nH]c(=O)c1OCC(F)(F)F
InChIInChI=1S/C8H7BrF3NO2/c1-4-5(9)2-13-7(14)6(4)15-3-8(10,11)12/h2H,3H2,1H3,(H,13,14)
InChIKeyILXNSGPHXIJWFY-UHFFFAOYSA-N
XLogP2.39
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.05
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-methyl-3-(2,2,2-trifluoroethoxy)-1H-pyridin-2-one?
The IUPAC name of 5-bromo-4-methyl-3-(2,2,2-trifluoroethoxy)-1H-pyridin-2-one (CID 118025083) is 5-bromo-4-methyl-3-(2,2,2-trifluoroethoxy)-1H-pyridin-2-one.
What is the SMILES notation for 5-bromo-4-methyl-3-(2,2,2-trifluoroethoxy)-1H-pyridin-2-one?
The canonical SMILES for 5-bromo-4-methyl-3-(2,2,2-trifluoroethoxy)-1H-pyridin-2-one is Cc1c(Br)c[nH]c(=O)c1OCC(F)(F)F.
What is the InChIKey of 5-bromo-4-methyl-3-(2,2,2-trifluoroethoxy)-1H-pyridin-2-one?
The InChIKey is ILXNSGPHXIJWFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7BrF3NO2/c1-4-5(9)2-13-7(14)6(4)15-3-8(10,11)12/h2H,3H2,1H3,(H,13,14).
What are the key properties of 5-bromo-4-methyl-3-(2,2,2-trifluoroethoxy)-1H-pyridin-2-one?
5-bromo-4-methyl-3-(2,2,2-trifluoroethoxy)-1H-pyridin-2-one has a molecular weight of 286.05 g/mol, XLogP of 2.39, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-methyl-3-(2,2,2-trifluoroethoxy)-1H-pyridin-2-one is sourced from PubChem (CID 118025083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).