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

C8H8ClF2NO2 — CID 130083286

IUPAC6-(chloromethyl)-3-(difluoromethyl)-2-methoxy-1H-pyridin-4-one
SMILESCOc1[nH]c(CCl)cc(=O)c1C(F)F
InChIInChI=1S/C8H8ClF2NO2/c1-14-8-6(7(10)11)5(13)2-4(3-9)12-8/h2,7H,3H2,1H3,(H,12,13)
InChIKeyPSQOMXIYNTUFDU-UHFFFAOYSA-N
MW223.61 g/mol
LogP2.06
Rot. Bonds3

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

6-(chloromethyl)-3-(difluoromethyl)-2-methoxy-1H-pyridin-4-one (PubChem CID 130083286) has the molecular formula C8H8ClF2NO2 and a molecular weight of 223.61 g/mol. Its IUPAC name is 6-(chloromethyl)-3-(difluoromethyl)-2-methoxy-1H-pyridin-4-one.

Molecular Properties

Compound Name6-(chloromethyl)-3-(difluoromethyl)-2-methoxy-1H-pyridin-4-one
PubChem CID130083286
Molecular FormulaC8H8ClF2NO2
Molecular Weight223.61 g/mol
Exact Mass223.02
IUPAC Name6-(chloromethyl)-3-(difluoromethyl)-2-methoxy-1H-pyridin-4-one
SMILESCOc1[nH]c(CCl)cc(=O)c1C(F)F
InChIInChI=1S/C8H8ClF2NO2/c1-14-8-6(7(10)11)5(13)2-4(3-9)12-8/h2,7H,3H2,1H3,(H,12,13)
InChIKeyPSQOMXIYNTUFDU-UHFFFAOYSA-N
XLogP2.06
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.61
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 6-(chloromethyl)-3-(difluoromethyl)-2-methoxy-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 6-(chloromethyl)-3-(difluoromethyl)-2-methoxy-1H-pyridin-4-one?
The IUPAC name of 6-(chloromethyl)-3-(difluoromethyl)-2-methoxy-1H-pyridin-4-one (CID 130083286) is 6-(chloromethyl)-3-(difluoromethyl)-2-methoxy-1H-pyridin-4-one.
What is the SMILES notation for 6-(chloromethyl)-3-(difluoromethyl)-2-methoxy-1H-pyridin-4-one?
The canonical SMILES for 6-(chloromethyl)-3-(difluoromethyl)-2-methoxy-1H-pyridin-4-one is COc1[nH]c(CCl)cc(=O)c1C(F)F.
What is the InChIKey of 6-(chloromethyl)-3-(difluoromethyl)-2-methoxy-1H-pyridin-4-one?
The InChIKey is PSQOMXIYNTUFDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8ClF2NO2/c1-14-8-6(7(10)11)5(13)2-4(3-9)12-8/h2,7H,3H2,1H3,(H,12,13).
What are the key properties of 6-(chloromethyl)-3-(difluoromethyl)-2-methoxy-1H-pyridin-4-one?
6-(chloromethyl)-3-(difluoromethyl)-2-methoxy-1H-pyridin-4-one has a molecular weight of 223.61 g/mol, XLogP of 2.06, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(chloromethyl)-3-(difluoromethyl)-2-methoxy-1H-pyridin-4-one is sourced from PubChem (CID 130083286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).