5-bromo-4-(2,2,2-trifluoroethyl)-1H-pyridin-2-one

C7H5BrF3NO — CID 140739998

IUPAC5-bromo-4-(2,2,2-trifluoroethyl)-1H-pyridin-2-one
SMILESO=c1cc(CC(F)(F)F)c(Br)c[nH]1
InChIInChI=1S/C7H5BrF3NO/c8-5-3-12-6(13)1-4(5)2-7(9,10)11/h1,3H,2H2,(H,12,13)
InChIKeyAIESFFALFPWTOT-UHFFFAOYSA-N
MW256.02 g/mol
LogP2.24
Rot. Bonds1

About 5-bromo-4-(2,2,2-trifluoroethyl)-1H-pyridin-2-one

5-bromo-4-(2,2,2-trifluoroethyl)-1H-pyridin-2-one (PubChem CID 140739998) has the molecular formula C7H5BrF3NO and a molecular weight of 256.02 g/mol. Its IUPAC name is 5-bromo-4-(2,2,2-trifluoroethyl)-1H-pyridin-2-one.

Molecular Properties

Compound Name5-bromo-4-(2,2,2-trifluoroethyl)-1H-pyridin-2-one
PubChem CID140739998
Molecular FormulaC7H5BrF3NO
Molecular Weight256.02 g/mol
Exact Mass254.95
IUPAC Name5-bromo-4-(2,2,2-trifluoroethyl)-1H-pyridin-2-one
SMILESO=c1cc(CC(F)(F)F)c(Br)c[nH]1
InChIInChI=1S/C7H5BrF3NO/c8-5-3-12-6(13)1-4(5)2-7(9,10)11/h1,3H,2H2,(H,12,13)
InChIKeyAIESFFALFPWTOT-UHFFFAOYSA-N
XLogP2.24
TPSA32.86 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.02
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-(2,2,2-trifluoroethyl)-1H-pyridin-2-one?
The IUPAC name of 5-bromo-4-(2,2,2-trifluoroethyl)-1H-pyridin-2-one (CID 140739998) is 5-bromo-4-(2,2,2-trifluoroethyl)-1H-pyridin-2-one.
What is the SMILES notation for 5-bromo-4-(2,2,2-trifluoroethyl)-1H-pyridin-2-one?
The canonical SMILES for 5-bromo-4-(2,2,2-trifluoroethyl)-1H-pyridin-2-one is O=c1cc(CC(F)(F)F)c(Br)c[nH]1.
What is the InChIKey of 5-bromo-4-(2,2,2-trifluoroethyl)-1H-pyridin-2-one?
The InChIKey is AIESFFALFPWTOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5BrF3NO/c8-5-3-12-6(13)1-4(5)2-7(9,10)11/h1,3H,2H2,(H,12,13).
What are the key properties of 5-bromo-4-(2,2,2-trifluoroethyl)-1H-pyridin-2-one?
5-bromo-4-(2,2,2-trifluoroethyl)-1H-pyridin-2-one has a molecular weight of 256.02 g/mol, XLogP of 2.24, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-(2,2,2-trifluoroethyl)-1H-pyridin-2-one is sourced from PubChem (CID 140739998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).