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

C8H5BrF5NO2 — CID 153407750

IUPAC4-bromo-5-(2,2,3,3,3-pentafluoropropoxy)-1H-pyridin-2-one
SMILESO=c1cc(Br)c(OCC(F)(F)C(F)(F)F)c[nH]1
InChIInChI=1S/C8H5BrF5NO2/c9-4-1-6(16)15-2-5(4)17-3-7(10,11)8(12,13)14/h1-2H,3H2,(H,15,16)
InChIKeyJHOWLGBEWKPSOI-UHFFFAOYSA-N
MW322.03 g/mol
LogP2.71
Rot. Bonds3

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

4-bromo-5-(2,2,3,3,3-pentafluoropropoxy)-1H-pyridin-2-one (PubChem CID 153407750) has the molecular formula C8H5BrF5NO2 and a molecular weight of 322.03 g/mol. Its IUPAC name is 4-bromo-5-(2,2,3,3,3-pentafluoropropoxy)-1H-pyridin-2-one.

Molecular Properties

Compound Name4-bromo-5-(2,2,3,3,3-pentafluoropropoxy)-1H-pyridin-2-one
PubChem CID153407750
Molecular FormulaC8H5BrF5NO2
Molecular Weight322.03 g/mol
Exact Mass320.94
IUPAC Name4-bromo-5-(2,2,3,3,3-pentafluoropropoxy)-1H-pyridin-2-one
SMILESO=c1cc(Br)c(OCC(F)(F)C(F)(F)F)c[nH]1
InChIInChI=1S/C8H5BrF5NO2/c9-4-1-6(16)15-2-5(4)17-3-7(10,11)8(12,13)14/h1-2H,3H2,(H,15,16)
InChIKeyJHOWLGBEWKPSOI-UHFFFAOYSA-N
XLogP2.71
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.03
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-(2,2,3,3,3-pentafluoropropoxy)-1H-pyridin-2-one?
The IUPAC name of 4-bromo-5-(2,2,3,3,3-pentafluoropropoxy)-1H-pyridin-2-one (CID 153407750) is 4-bromo-5-(2,2,3,3,3-pentafluoropropoxy)-1H-pyridin-2-one.
What is the SMILES notation for 4-bromo-5-(2,2,3,3,3-pentafluoropropoxy)-1H-pyridin-2-one?
The canonical SMILES for 4-bromo-5-(2,2,3,3,3-pentafluoropropoxy)-1H-pyridin-2-one is O=c1cc(Br)c(OCC(F)(F)C(F)(F)F)c[nH]1.
What is the InChIKey of 4-bromo-5-(2,2,3,3,3-pentafluoropropoxy)-1H-pyridin-2-one?
The InChIKey is JHOWLGBEWKPSOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5BrF5NO2/c9-4-1-6(16)15-2-5(4)17-3-7(10,11)8(12,13)14/h1-2H,3H2,(H,15,16).
What are the key properties of 4-bromo-5-(2,2,3,3,3-pentafluoropropoxy)-1H-pyridin-2-one?
4-bromo-5-(2,2,3,3,3-pentafluoropropoxy)-1H-pyridin-2-one has a molecular weight of 322.03 g/mol, XLogP of 2.71, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-(2,2,3,3,3-pentafluoropropoxy)-1H-pyridin-2-one is sourced from PubChem (CID 153407750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).