2-bromo-3-(difluoromethyl)-6-fluoro-1H-pyridin-4-one

C6H3BrF3NO — CID 130109271

IUPAC2-bromo-3-(difluoromethyl)-6-fluoro-1H-pyridin-4-one
SMILESO=c1cc(F)[nH]c(Br)c1C(F)F
InChIInChI=1S/C6H3BrF3NO/c7-5-4(6(9)10)2(12)1-3(8)11-5/h1,6H,(H,11,12)
InChIKeyXDDUTPANDNISEE-UHFFFAOYSA-N
MW241.99 g/mol
LogP2.21
Rot. Bonds1

About 2-bromo-3-(difluoromethyl)-6-fluoro-1H-pyridin-4-one

2-bromo-3-(difluoromethyl)-6-fluoro-1H-pyridin-4-one (PubChem CID 130109271) has the molecular formula C6H3BrF3NO and a molecular weight of 241.99 g/mol. Its IUPAC name is 2-bromo-3-(difluoromethyl)-6-fluoro-1H-pyridin-4-one.

Molecular Properties

Compound Name2-bromo-3-(difluoromethyl)-6-fluoro-1H-pyridin-4-one
PubChem CID130109271
Molecular FormulaC6H3BrF3NO
Molecular Weight241.99 g/mol
Exact Mass240.94
IUPAC Name2-bromo-3-(difluoromethyl)-6-fluoro-1H-pyridin-4-one
SMILESO=c1cc(F)[nH]c(Br)c1C(F)F
InChIInChI=1S/C6H3BrF3NO/c7-5-4(6(9)10)2(12)1-3(8)11-5/h1,6H,(H,11,12)
InChIKeyXDDUTPANDNISEE-UHFFFAOYSA-N
XLogP2.21
TPSA32.86 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.99
LogP ≤ 52.21
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-(difluoromethyl)-6-fluoro-1H-pyridin-4-one?
The IUPAC name of 2-bromo-3-(difluoromethyl)-6-fluoro-1H-pyridin-4-one (CID 130109271) is 2-bromo-3-(difluoromethyl)-6-fluoro-1H-pyridin-4-one.
What is the SMILES notation for 2-bromo-3-(difluoromethyl)-6-fluoro-1H-pyridin-4-one?
The canonical SMILES for 2-bromo-3-(difluoromethyl)-6-fluoro-1H-pyridin-4-one is O=c1cc(F)[nH]c(Br)c1C(F)F.
What is the InChIKey of 2-bromo-3-(difluoromethyl)-6-fluoro-1H-pyridin-4-one?
The InChIKey is XDDUTPANDNISEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H3BrF3NO/c7-5-4(6(9)10)2(12)1-3(8)11-5/h1,6H,(H,11,12).
What are the key properties of 2-bromo-3-(difluoromethyl)-6-fluoro-1H-pyridin-4-one?
2-bromo-3-(difluoromethyl)-6-fluoro-1H-pyridin-4-one has a molecular weight of 241.99 g/mol, XLogP of 2.21, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-3-(difluoromethyl)-6-fluoro-1H-pyridin-4-one is sourced from PubChem (CID 130109271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).