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

C7H5BrClF2NO — CID 119001513

IUPAC2-bromo-6-(chloromethyl)-3-(difluoromethyl)-1H-pyridin-4-one
SMILESO=c1cc(CCl)[nH]c(Br)c1C(F)F
InChIInChI=1S/C7H5BrClF2NO/c8-6-5(7(10)11)4(13)1-3(2-9)12-6/h1,7H,2H2,(H,12,13)
InChIKeyJIANOKLATAOQNX-UHFFFAOYSA-N
MW272.48 g/mol
LogP2.81
Rot. Bonds2

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

2-bromo-6-(chloromethyl)-3-(difluoromethyl)-1H-pyridin-4-one (PubChem CID 119001513) has the molecular formula C7H5BrClF2NO and a molecular weight of 272.48 g/mol. Its IUPAC name is 2-bromo-6-(chloromethyl)-3-(difluoromethyl)-1H-pyridin-4-one.

Molecular Properties

Compound Name2-bromo-6-(chloromethyl)-3-(difluoromethyl)-1H-pyridin-4-one
PubChem CID119001513
Molecular FormulaC7H5BrClF2NO
Molecular Weight272.48 g/mol
Exact Mass270.92
IUPAC Name2-bromo-6-(chloromethyl)-3-(difluoromethyl)-1H-pyridin-4-one
SMILESO=c1cc(CCl)[nH]c(Br)c1C(F)F
InChIInChI=1S/C7H5BrClF2NO/c8-6-5(7(10)11)4(13)1-3(2-9)12-6/h1,7H,2H2,(H,12,13)
InChIKeyJIANOKLATAOQNX-UHFFFAOYSA-N
XLogP2.81
TPSA32.86 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.48
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-6-(chloromethyl)-3-(difluoromethyl)-1H-pyridin-4-one?
The IUPAC name of 2-bromo-6-(chloromethyl)-3-(difluoromethyl)-1H-pyridin-4-one (CID 119001513) is 2-bromo-6-(chloromethyl)-3-(difluoromethyl)-1H-pyridin-4-one.
What is the SMILES notation for 2-bromo-6-(chloromethyl)-3-(difluoromethyl)-1H-pyridin-4-one?
The canonical SMILES for 2-bromo-6-(chloromethyl)-3-(difluoromethyl)-1H-pyridin-4-one is O=c1cc(CCl)[nH]c(Br)c1C(F)F.
What is the InChIKey of 2-bromo-6-(chloromethyl)-3-(difluoromethyl)-1H-pyridin-4-one?
The InChIKey is JIANOKLATAOQNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5BrClF2NO/c8-6-5(7(10)11)4(13)1-3(2-9)12-6/h1,7H,2H2,(H,12,13).
What are the key properties of 2-bromo-6-(chloromethyl)-3-(difluoromethyl)-1H-pyridin-4-one?
2-bromo-6-(chloromethyl)-3-(difluoromethyl)-1H-pyridin-4-one has a molecular weight of 272.48 g/mol, XLogP of 2.81, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-6-(chloromethyl)-3-(difluoromethyl)-1H-pyridin-4-one is sourced from PubChem (CID 119001513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).