2-bromo-3-chloro-5-(difluoromethyl)-1H-pyridin-4-one

C6H3BrClF2NO — CID 119012494

IUPAC2-bromo-3-chloro-5-(difluoromethyl)-1H-pyridin-4-one
SMILESO=c1c(C(F)F)c[nH]c(Br)c1Cl
InChIInChI=1S/C6H3BrClF2NO/c7-5-3(8)4(12)2(1-11-5)6(9)10/h1,6H,(H,11,12)
InChIKeyXJSWQZBZIZVXGB-UHFFFAOYSA-N
MW258.45 g/mol
LogP2.73
Rot. Bonds1

About 2-bromo-3-chloro-5-(difluoromethyl)-1H-pyridin-4-one

2-bromo-3-chloro-5-(difluoromethyl)-1H-pyridin-4-one (PubChem CID 119012494) has the molecular formula C6H3BrClF2NO and a molecular weight of 258.45 g/mol. Its IUPAC name is 2-bromo-3-chloro-5-(difluoromethyl)-1H-pyridin-4-one.

Molecular Properties

Compound Name2-bromo-3-chloro-5-(difluoromethyl)-1H-pyridin-4-one
PubChem CID119012494
Molecular FormulaC6H3BrClF2NO
Molecular Weight258.45 g/mol
Exact Mass256.91
IUPAC Name2-bromo-3-chloro-5-(difluoromethyl)-1H-pyridin-4-one
SMILESO=c1c(C(F)F)c[nH]c(Br)c1Cl
InChIInChI=1S/C6H3BrClF2NO/c7-5-3(8)4(12)2(1-11-5)6(9)10/h1,6H,(H,11,12)
InChIKeyXJSWQZBZIZVXGB-UHFFFAOYSA-N
XLogP2.73
TPSA32.86 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.45
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-3-chloro-5-(difluoromethyl)-1H-pyridin-4-one?
The IUPAC name of 2-bromo-3-chloro-5-(difluoromethyl)-1H-pyridin-4-one (CID 119012494) is 2-bromo-3-chloro-5-(difluoromethyl)-1H-pyridin-4-one.
What is the SMILES notation for 2-bromo-3-chloro-5-(difluoromethyl)-1H-pyridin-4-one?
The canonical SMILES for 2-bromo-3-chloro-5-(difluoromethyl)-1H-pyridin-4-one is O=c1c(C(F)F)c[nH]c(Br)c1Cl.
What is the InChIKey of 2-bromo-3-chloro-5-(difluoromethyl)-1H-pyridin-4-one?
The InChIKey is XJSWQZBZIZVXGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H3BrClF2NO/c7-5-3(8)4(12)2(1-11-5)6(9)10/h1,6H,(H,11,12).
What are the key properties of 2-bromo-3-chloro-5-(difluoromethyl)-1H-pyridin-4-one?
2-bromo-3-chloro-5-(difluoromethyl)-1H-pyridin-4-one has a molecular weight of 258.45 g/mol, XLogP of 2.73, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-3-chloro-5-(difluoromethyl)-1H-pyridin-4-one is sourced from PubChem (CID 119012494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).