5-bromo-3-methyl-1-(2,2,2-trifluoroethyl)pyridin-2-one

C8H7BrF3NO — CID 83133727

IUPAC5-bromo-3-methyl-1-(2,2,2-trifluoroethyl)pyridin-2-one
SMILESCc1cc(Br)cn(CC(F)(F)F)c1=O
InChIInChI=1S/C8H7BrF3NO/c1-5-2-6(9)3-13(7(5)14)4-8(10,11)12/h2-3H,4H2,1H3
InChIKeyCDGKBXDJNQZOTL-UHFFFAOYSA-N
MW270.05 g/mol
LogP2.48
Rot. Bonds1

About 5-bromo-3-methyl-1-(2,2,2-trifluoroethyl)pyridin-2-one

5-bromo-3-methyl-1-(2,2,2-trifluoroethyl)pyridin-2-one (PubChem CID 83133727) has the molecular formula C8H7BrF3NO and a molecular weight of 270.05 g/mol. Its IUPAC name is 5-bromo-3-methyl-1-(2,2,2-trifluoroethyl)pyridin-2-one.

Molecular Properties

Compound Name5-bromo-3-methyl-1-(2,2,2-trifluoroethyl)pyridin-2-one
PubChem CID83133727
Molecular FormulaC8H7BrF3NO
Molecular Weight270.05 g/mol
Exact Mass268.97
IUPAC Name5-bromo-3-methyl-1-(2,2,2-trifluoroethyl)pyridin-2-one
SMILESCc1cc(Br)cn(CC(F)(F)F)c1=O
InChIInChI=1S/C8H7BrF3NO/c1-5-2-6(9)3-13(7(5)14)4-8(10,11)12/h2-3H,4H2,1H3
InChIKeyCDGKBXDJNQZOTL-UHFFFAOYSA-N
XLogP2.48
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.05
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-methyl-1-(2,2,2-trifluoroethyl)pyridin-2-one?
The IUPAC name of 5-bromo-3-methyl-1-(2,2,2-trifluoroethyl)pyridin-2-one (CID 83133727) is 5-bromo-3-methyl-1-(2,2,2-trifluoroethyl)pyridin-2-one.
What is the SMILES notation for 5-bromo-3-methyl-1-(2,2,2-trifluoroethyl)pyridin-2-one?
The canonical SMILES for 5-bromo-3-methyl-1-(2,2,2-trifluoroethyl)pyridin-2-one is Cc1cc(Br)cn(CC(F)(F)F)c1=O.
What is the InChIKey of 5-bromo-3-methyl-1-(2,2,2-trifluoroethyl)pyridin-2-one?
The InChIKey is CDGKBXDJNQZOTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7BrF3NO/c1-5-2-6(9)3-13(7(5)14)4-8(10,11)12/h2-3H,4H2,1H3.
What are the key properties of 5-bromo-3-methyl-1-(2,2,2-trifluoroethyl)pyridin-2-one?
5-bromo-3-methyl-1-(2,2,2-trifluoroethyl)pyridin-2-one has a molecular weight of 270.05 g/mol, XLogP of 2.48, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-methyl-1-(2,2,2-trifluoroethyl)pyridin-2-one is sourced from PubChem (CID 83133727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).