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

C7H5Br2F2NO — CID 119005516

IUPAC2-bromo-3-(bromomethyl)-6-(difluoromethyl)-1H-pyridin-4-one
SMILESO=c1cc(C(F)F)[nH]c(Br)c1CBr
InChIInChI=1S/C7H5Br2F2NO/c8-2-3-5(13)1-4(7(10)11)12-6(3)9/h1,7H,2H2,(H,12,13)
InChIKeyWKOOCVSAKGXOEM-UHFFFAOYSA-N
MW316.93 g/mol
LogP2.97
Rot. Bonds2

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

2-bromo-3-(bromomethyl)-6-(difluoromethyl)-1H-pyridin-4-one (PubChem CID 119005516) has the molecular formula C7H5Br2F2NO and a molecular weight of 316.93 g/mol. Its IUPAC name is 2-bromo-3-(bromomethyl)-6-(difluoromethyl)-1H-pyridin-4-one.

Molecular Properties

Compound Name2-bromo-3-(bromomethyl)-6-(difluoromethyl)-1H-pyridin-4-one
PubChem CID119005516
Molecular FormulaC7H5Br2F2NO
Molecular Weight316.93 g/mol
Exact Mass314.87
IUPAC Name2-bromo-3-(bromomethyl)-6-(difluoromethyl)-1H-pyridin-4-one
SMILESO=c1cc(C(F)F)[nH]c(Br)c1CBr
InChIInChI=1S/C7H5Br2F2NO/c8-2-3-5(13)1-4(7(10)11)12-6(3)9/h1,7H,2H2,(H,12,13)
InChIKeyWKOOCVSAKGXOEM-UHFFFAOYSA-N
XLogP2.97
TPSA32.86 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.93
LogP ≤ 52.97
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-3-(bromomethyl)-6-(difluoromethyl)-1H-pyridin-4-one?
The IUPAC name of 2-bromo-3-(bromomethyl)-6-(difluoromethyl)-1H-pyridin-4-one (CID 119005516) is 2-bromo-3-(bromomethyl)-6-(difluoromethyl)-1H-pyridin-4-one.
What is the SMILES notation for 2-bromo-3-(bromomethyl)-6-(difluoromethyl)-1H-pyridin-4-one?
The canonical SMILES for 2-bromo-3-(bromomethyl)-6-(difluoromethyl)-1H-pyridin-4-one is O=c1cc(C(F)F)[nH]c(Br)c1CBr.
What is the InChIKey of 2-bromo-3-(bromomethyl)-6-(difluoromethyl)-1H-pyridin-4-one?
The InChIKey is WKOOCVSAKGXOEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5Br2F2NO/c8-2-3-5(13)1-4(7(10)11)12-6(3)9/h1,7H,2H2,(H,12,13).
What are the key properties of 2-bromo-3-(bromomethyl)-6-(difluoromethyl)-1H-pyridin-4-one?
2-bromo-3-(bromomethyl)-6-(difluoromethyl)-1H-pyridin-4-one has a molecular weight of 316.93 g/mol, XLogP of 2.97, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-3-(bromomethyl)-6-(difluoromethyl)-1H-pyridin-4-one is sourced from PubChem (CID 119005516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).