5-(chloromethyl)-1-(4-fluorophenyl)-2-methylpyridin-4-one

C13H11ClFNO — CID 82421856

IUPAC5-(chloromethyl)-1-(4-fluorophenyl)-2-methylpyridin-4-one
SMILESCc1cc(=O)c(CCl)cn1-c1ccc(F)cc1
InChIInChI=1S/C13H11ClFNO/c1-9-6-13(17)10(7-14)8-16(9)12-4-2-11(15)3-5-12/h2-6,8H,7H2,1H3
InChIKeyHRAFJBXQLZSPSK-UHFFFAOYSA-N
MW251.69 g/mol
LogP3.02
Rot. Bonds2

About 5-(chloromethyl)-1-(4-fluorophenyl)-2-methylpyridin-4-one

5-(chloromethyl)-1-(4-fluorophenyl)-2-methylpyridin-4-one (PubChem CID 82421856) has the molecular formula C13H11ClFNO and a molecular weight of 251.69 g/mol. Its IUPAC name is 5-(chloromethyl)-1-(4-fluorophenyl)-2-methylpyridin-4-one.

Molecular Properties

Compound Name5-(chloromethyl)-1-(4-fluorophenyl)-2-methylpyridin-4-one
PubChem CID82421856
Molecular FormulaC13H11ClFNO
Molecular Weight251.69 g/mol
Exact Mass251.05
IUPAC Name5-(chloromethyl)-1-(4-fluorophenyl)-2-methylpyridin-4-one
SMILESCc1cc(=O)c(CCl)cn1-c1ccc(F)cc1
InChIInChI=1S/C13H11ClFNO/c1-9-6-13(17)10(7-14)8-16(9)12-4-2-11(15)3-5-12/h2-6,8H,7H2,1H3
InChIKeyHRAFJBXQLZSPSK-UHFFFAOYSA-N
XLogP3.02
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.69
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 5-(chloromethyl)-1-(4-fluorophenyl)-2-methylpyridin-4-one?
The IUPAC name of 5-(chloromethyl)-1-(4-fluorophenyl)-2-methylpyridin-4-one (CID 82421856) is 5-(chloromethyl)-1-(4-fluorophenyl)-2-methylpyridin-4-one.
What is the SMILES notation for 5-(chloromethyl)-1-(4-fluorophenyl)-2-methylpyridin-4-one?
The canonical SMILES for 5-(chloromethyl)-1-(4-fluorophenyl)-2-methylpyridin-4-one is Cc1cc(=O)c(CCl)cn1-c1ccc(F)cc1.
What is the InChIKey of 5-(chloromethyl)-1-(4-fluorophenyl)-2-methylpyridin-4-one?
The InChIKey is HRAFJBXQLZSPSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClFNO/c1-9-6-13(17)10(7-14)8-16(9)12-4-2-11(15)3-5-12/h2-6,8H,7H2,1H3.
What are the key properties of 5-(chloromethyl)-1-(4-fluorophenyl)-2-methylpyridin-4-one?
5-(chloromethyl)-1-(4-fluorophenyl)-2-methylpyridin-4-one has a molecular weight of 251.69 g/mol, XLogP of 3.02, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(chloromethyl)-1-(4-fluorophenyl)-2-methylpyridin-4-one is sourced from PubChem (CID 82421856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).