3-(chloromethyl)-5-fluoro-1H-pyridin-4-one

C6H5ClFNO — CID 131117116

IUPAC3-(chloromethyl)-5-fluoro-1H-pyridin-4-one
SMILESO=c1c(F)c[nH]cc1CCl
InChIInChI=1S/C6H5ClFNO/c7-1-4-2-9-3-5(8)6(4)10/h2-3H,1H2,(H,9,10)
InChIKeyPCWZGWPEAXIQTG-UHFFFAOYSA-N
MW161.56 g/mol
LogP1.25
Rot. Bonds1

About 3-(chloromethyl)-5-fluoro-1H-pyridin-4-one

3-(chloromethyl)-5-fluoro-1H-pyridin-4-one (PubChem CID 131117116) has the molecular formula C6H5ClFNO and a molecular weight of 161.56 g/mol. Its IUPAC name is 3-(chloromethyl)-5-fluoro-1H-pyridin-4-one.

Molecular Properties

Compound Name3-(chloromethyl)-5-fluoro-1H-pyridin-4-one
PubChem CID131117116
Molecular FormulaC6H5ClFNO
Molecular Weight161.56 g/mol
Exact Mass161.00
IUPAC Name3-(chloromethyl)-5-fluoro-1H-pyridin-4-one
SMILESO=c1c(F)c[nH]cc1CCl
InChIInChI=1S/C6H5ClFNO/c7-1-4-2-9-3-5(8)6(4)10/h2-3H,1H2,(H,9,10)
InChIKeyPCWZGWPEAXIQTG-UHFFFAOYSA-N
XLogP1.25
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 ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(chloromethyl)-5-fluoro-1H-pyridin-4-one?
The IUPAC name of 3-(chloromethyl)-5-fluoro-1H-pyridin-4-one (CID 131117116) is 3-(chloromethyl)-5-fluoro-1H-pyridin-4-one.
What is the SMILES notation for 3-(chloromethyl)-5-fluoro-1H-pyridin-4-one?
The canonical SMILES for 3-(chloromethyl)-5-fluoro-1H-pyridin-4-one is O=c1c(F)c[nH]cc1CCl.
What is the InChIKey of 3-(chloromethyl)-5-fluoro-1H-pyridin-4-one?
The InChIKey is PCWZGWPEAXIQTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5ClFNO/c7-1-4-2-9-3-5(8)6(4)10/h2-3H,1H2,(H,9,10).
What are the key properties of 3-(chloromethyl)-5-fluoro-1H-pyridin-4-one?
3-(chloromethyl)-5-fluoro-1H-pyridin-4-one has a molecular weight of 161.56 g/mol, XLogP of 1.25, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(chloromethyl)-5-fluoro-1H-pyridin-4-one is sourced from PubChem (CID 131117116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).