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

C7H5BrClF2NO — CID 130072427

IUPAC2-(bromomethyl)-5-chloro-3-(difluoromethyl)-1H-pyridin-4-one
SMILESO=c1c(Cl)c[nH]c(CBr)c1C(F)F
InChIInChI=1S/C7H5BrClF2NO/c8-1-4-5(7(10)11)6(13)3(9)2-12-4/h2,7H,1H2,(H,12,13)
InChIKeyBLHYKEANKRXIBF-UHFFFAOYSA-N
MW272.48 g/mol
LogP2.86
Rot. Bonds2

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

2-(bromomethyl)-5-chloro-3-(difluoromethyl)-1H-pyridin-4-one (PubChem CID 130072427) has the molecular formula C7H5BrClF2NO and a molecular weight of 272.48 g/mol. Its IUPAC name is 2-(bromomethyl)-5-chloro-3-(difluoromethyl)-1H-pyridin-4-one.

Molecular Properties

Compound Name2-(bromomethyl)-5-chloro-3-(difluoromethyl)-1H-pyridin-4-one
PubChem CID130072427
Molecular FormulaC7H5BrClF2NO
Molecular Weight272.48 g/mol
Exact Mass270.92
IUPAC Name2-(bromomethyl)-5-chloro-3-(difluoromethyl)-1H-pyridin-4-one
SMILESO=c1c(Cl)c[nH]c(CBr)c1C(F)F
InChIInChI=1S/C7H5BrClF2NO/c8-1-4-5(7(10)11)6(13)3(9)2-12-4/h2,7H,1H2,(H,12,13)
InChIKeyBLHYKEANKRXIBF-UHFFFAOYSA-N
XLogP2.86
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 ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2-(bromomethyl)-5-chloro-3-(difluoromethyl)-1H-pyridin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(bromomethyl)-5-chloro-3-(difluoromethyl)-1H-pyridin-4-one?
The IUPAC name of 2-(bromomethyl)-5-chloro-3-(difluoromethyl)-1H-pyridin-4-one (CID 130072427) is 2-(bromomethyl)-5-chloro-3-(difluoromethyl)-1H-pyridin-4-one.
What is the SMILES notation for 2-(bromomethyl)-5-chloro-3-(difluoromethyl)-1H-pyridin-4-one?
The canonical SMILES for 2-(bromomethyl)-5-chloro-3-(difluoromethyl)-1H-pyridin-4-one is O=c1c(Cl)c[nH]c(CBr)c1C(F)F.
What is the InChIKey of 2-(bromomethyl)-5-chloro-3-(difluoromethyl)-1H-pyridin-4-one?
The InChIKey is BLHYKEANKRXIBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5BrClF2NO/c8-1-4-5(7(10)11)6(13)3(9)2-12-4/h2,7H,1H2,(H,12,13).
What are the key properties of 2-(bromomethyl)-5-chloro-3-(difluoromethyl)-1H-pyridin-4-one?
2-(bromomethyl)-5-chloro-3-(difluoromethyl)-1H-pyridin-4-one has a molecular weight of 272.48 g/mol, XLogP of 2.86, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(bromomethyl)-5-chloro-3-(difluoromethyl)-1H-pyridin-4-one is sourced from PubChem (CID 130072427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).