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

C7H5Cl2F2NO — CID 119025281

IUPAC2-chloro-3-(chloromethyl)-6-(difluoromethyl)-1H-pyridin-4-one
SMILESO=c1cc(C(F)F)[nH]c(Cl)c1CCl
InChIInChI=1S/C7H5Cl2F2NO/c8-2-3-5(13)1-4(7(10)11)12-6(3)9/h1,7H,2H2,(H,12,13)
InChIKeyLQCISHHDHWITOV-UHFFFAOYSA-N
MW228.03 g/mol
LogP2.70
Rot. Bonds2

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

2-chloro-3-(chloromethyl)-6-(difluoromethyl)-1H-pyridin-4-one (PubChem CID 119025281) has the molecular formula C7H5Cl2F2NO and a molecular weight of 228.03 g/mol. Its IUPAC name is 2-chloro-3-(chloromethyl)-6-(difluoromethyl)-1H-pyridin-4-one.

Molecular Properties

Compound Name2-chloro-3-(chloromethyl)-6-(difluoromethyl)-1H-pyridin-4-one
PubChem CID119025281
Molecular FormulaC7H5Cl2F2NO
Molecular Weight228.03 g/mol
Exact Mass226.97
IUPAC Name2-chloro-3-(chloromethyl)-6-(difluoromethyl)-1H-pyridin-4-one
SMILESO=c1cc(C(F)F)[nH]c(Cl)c1CCl
InChIInChI=1S/C7H5Cl2F2NO/c8-2-3-5(13)1-4(7(10)11)12-6(3)9/h1,7H,2H2,(H,12,13)
InChIKeyLQCISHHDHWITOV-UHFFFAOYSA-N
XLogP2.70
TPSA32.86 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.03
LogP ≤ 52.70
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-chloro-3-(chloromethyl)-6-(difluoromethyl)-1H-pyridin-4-one?
The IUPAC name of 2-chloro-3-(chloromethyl)-6-(difluoromethyl)-1H-pyridin-4-one (CID 119025281) is 2-chloro-3-(chloromethyl)-6-(difluoromethyl)-1H-pyridin-4-one.
What is the SMILES notation for 2-chloro-3-(chloromethyl)-6-(difluoromethyl)-1H-pyridin-4-one?
The canonical SMILES for 2-chloro-3-(chloromethyl)-6-(difluoromethyl)-1H-pyridin-4-one is O=c1cc(C(F)F)[nH]c(Cl)c1CCl.
What is the InChIKey of 2-chloro-3-(chloromethyl)-6-(difluoromethyl)-1H-pyridin-4-one?
The InChIKey is LQCISHHDHWITOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5Cl2F2NO/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-chloro-3-(chloromethyl)-6-(difluoromethyl)-1H-pyridin-4-one?
2-chloro-3-(chloromethyl)-6-(difluoromethyl)-1H-pyridin-4-one has a molecular weight of 228.03 g/mol, XLogP of 2.70, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-(chloromethyl)-6-(difluoromethyl)-1H-pyridin-4-one is sourced from PubChem (CID 119025281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).