2-(chloromethyl)-5-(trifluoromethoxy)-1H-pyridin-4-one

C7H5ClF3NO2 — CID 130092836

IUPAC2-(chloromethyl)-5-(trifluoromethoxy)-1H-pyridin-4-one
SMILESO=c1cc(CCl)[nH]cc1OC(F)(F)F
InChIInChI=1S/C7H5ClF3NO2/c8-2-4-1-5(13)6(3-12-4)14-7(9,10)11/h1,3H,2H2,(H,12,13)
InChIKeyNPDUDVADHNDKCI-UHFFFAOYSA-N
MW227.57 g/mol
LogP2.01
Rot. Bonds2

About 2-(chloromethyl)-5-(trifluoromethoxy)-1H-pyridin-4-one

2-(chloromethyl)-5-(trifluoromethoxy)-1H-pyridin-4-one (PubChem CID 130092836) has the molecular formula C7H5ClF3NO2 and a molecular weight of 227.57 g/mol. Its IUPAC name is 2-(chloromethyl)-5-(trifluoromethoxy)-1H-pyridin-4-one.

Molecular Properties

Compound Name2-(chloromethyl)-5-(trifluoromethoxy)-1H-pyridin-4-one
PubChem CID130092836
Molecular FormulaC7H5ClF3NO2
Molecular Weight227.57 g/mol
Exact Mass227.00
IUPAC Name2-(chloromethyl)-5-(trifluoromethoxy)-1H-pyridin-4-one
SMILESO=c1cc(CCl)[nH]cc1OC(F)(F)F
InChIInChI=1S/C7H5ClF3NO2/c8-2-4-1-5(13)6(3-12-4)14-7(9,10)11/h1,3H,2H2,(H,12,13)
InChIKeyNPDUDVADHNDKCI-UHFFFAOYSA-N
XLogP2.01
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.57
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-(chloromethyl)-5-(trifluoromethoxy)-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

Related Compounds

CID 90346847
CID 90346847
CID 90346857
CID 90346857
CID 118803172
CID 118803172
CID 118804236
CID 118804236
CID 118804580
CID 118804580
CID 118815539
CID 118815539
CID 118827105
CID 118827105
CID 118827121
CID 118827121
CID 118844015
CID 118844015
CID 118854394
CID 118854394
CID 130072278
CID 130072278
CID 130111263
CID 130111263

Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)-5-(trifluoromethoxy)-1H-pyridin-4-one?
The IUPAC name of 2-(chloromethyl)-5-(trifluoromethoxy)-1H-pyridin-4-one (CID 130092836) is 2-(chloromethyl)-5-(trifluoromethoxy)-1H-pyridin-4-one.
What is the SMILES notation for 2-(chloromethyl)-5-(trifluoromethoxy)-1H-pyridin-4-one?
The canonical SMILES for 2-(chloromethyl)-5-(trifluoromethoxy)-1H-pyridin-4-one is O=c1cc(CCl)[nH]cc1OC(F)(F)F.
What is the InChIKey of 2-(chloromethyl)-5-(trifluoromethoxy)-1H-pyridin-4-one?
The InChIKey is NPDUDVADHNDKCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5ClF3NO2/c8-2-4-1-5(13)6(3-12-4)14-7(9,10)11/h1,3H,2H2,(H,12,13).
What are the key properties of 2-(chloromethyl)-5-(trifluoromethoxy)-1H-pyridin-4-one?
2-(chloromethyl)-5-(trifluoromethoxy)-1H-pyridin-4-one has a molecular weight of 227.57 g/mol, XLogP of 2.01, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-5-(trifluoromethoxy)-1H-pyridin-4-one is sourced from PubChem (CID 130092836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).