3-[chloro(fluoro)methyl]-1H-pyridin-2-one

C6H5ClFNO — CID 91480433

IUPAC3-[chloro(fluoro)methyl]-1H-pyridin-2-one
SMILESO=c1[nH]cccc1C(F)Cl
InChIInChI=1S/C6H5ClFNO/c7-5(8)4-2-1-3-9-6(4)10/h1-3,5H,(H,9,10)
InChIKeyMIZJUAQPGAXDDJ-UHFFFAOYSA-N
MW161.56 g/mol
LogP1.58
Rot. Bonds1

About 3-[chloro(fluoro)methyl]-1H-pyridin-2-one

3-[chloro(fluoro)methyl]-1H-pyridin-2-one (PubChem CID 91480433) has the molecular formula C6H5ClFNO and a molecular weight of 161.56 g/mol. Its IUPAC name is 3-[chloro(fluoro)methyl]-1H-pyridin-2-one.

Molecular Properties

Compound Name3-[chloro(fluoro)methyl]-1H-pyridin-2-one
PubChem CID91480433
Molecular FormulaC6H5ClFNO
Molecular Weight161.56 g/mol
Exact Mass161.00
IUPAC Name3-[chloro(fluoro)methyl]-1H-pyridin-2-one
SMILESO=c1[nH]cccc1C(F)Cl
InChIInChI=1S/C6H5ClFNO/c7-5(8)4-2-1-3-9-6(4)10/h1-3,5H,(H,9,10)
InChIKeyMIZJUAQPGAXDDJ-UHFFFAOYSA-N
XLogP1.58
TPSA32.86 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.56
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 3-[chloro(fluoro)methyl]-1H-pyridin-2-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 3-[chloro(fluoro)methyl]-1H-pyridin-2-one?
The IUPAC name of 3-[chloro(fluoro)methyl]-1H-pyridin-2-one (CID 91480433) is 3-[chloro(fluoro)methyl]-1H-pyridin-2-one.
What is the SMILES notation for 3-[chloro(fluoro)methyl]-1H-pyridin-2-one?
The canonical SMILES for 3-[chloro(fluoro)methyl]-1H-pyridin-2-one is O=c1[nH]cccc1C(F)Cl.
What is the InChIKey of 3-[chloro(fluoro)methyl]-1H-pyridin-2-one?
The InChIKey is MIZJUAQPGAXDDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5ClFNO/c7-5(8)4-2-1-3-9-6(4)10/h1-3,5H,(H,9,10).
What are the key properties of 3-[chloro(fluoro)methyl]-1H-pyridin-2-one?
3-[chloro(fluoro)methyl]-1H-pyridin-2-one has a molecular weight of 161.56 g/mol, XLogP of 1.58, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[chloro(fluoro)methyl]-1H-pyridin-2-one is sourced from PubChem (CID 91480433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).