1-butyl-3-(chloromethyl)-6-(4-fluorophenyl)pyridin-2-one

C16H17ClFNO — CID 82519520

IUPAC1-butyl-3-(chloromethyl)-6-(4-fluorophenyl)pyridin-2-one
SMILESCCCCn1c(-c2ccc(F)cc2)ccc(CCl)c1=O
InChIInChI=1S/C16H17ClFNO/c1-2-3-10-19-15(9-6-13(11-17)16(19)20)12-4-7-14(18)8-5-12/h4-9H,2-3,10-11H2,1H3
InChIKeyPLGUMEPQQLORFK-UHFFFAOYSA-N
MW293.77 g/mol
LogP4.19
Rot. Bonds5

About 1-butyl-3-(chloromethyl)-6-(4-fluorophenyl)pyridin-2-one

1-butyl-3-(chloromethyl)-6-(4-fluorophenyl)pyridin-2-one (PubChem CID 82519520) has the molecular formula C16H17ClFNO and a molecular weight of 293.77 g/mol. Its IUPAC name is 1-butyl-3-(chloromethyl)-6-(4-fluorophenyl)pyridin-2-one.

Molecular Properties

Compound Name1-butyl-3-(chloromethyl)-6-(4-fluorophenyl)pyridin-2-one
PubChem CID82519520
Molecular FormulaC16H17ClFNO
Molecular Weight293.77 g/mol
Exact Mass293.10
IUPAC Name1-butyl-3-(chloromethyl)-6-(4-fluorophenyl)pyridin-2-one
SMILESCCCCn1c(-c2ccc(F)cc2)ccc(CCl)c1=O
InChIInChI=1S/C16H17ClFNO/c1-2-3-10-19-15(9-6-13(11-17)16(19)20)12-4-7-14(18)8-5-12/h4-9H,2-3,10-11H2,1H3
InChIKeyPLGUMEPQQLORFK-UHFFFAOYSA-N
XLogP4.19
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.77
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(aminomethyl)-6-(4-fluorophenyl)-1-propylpyridin-2-one
CID 82519561
1-butyl-6-(4-fluorophenyl)-2-oxopyridine-3-carbonitrile
CID 82099181
1-butyl-3-(chloromethyl)-6-(2,5-dimethylphenyl)pyridin-2-one
CID 82519834
6-(4-ethylphenyl)-3-(hydroxymethyl)-1-pentylpyridin-2-one
CID 82520519
3-(hydroxymethyl)-1-pentyl-6-phenylpyridin-2-one
CID 82521098
3-(methylaminomethyl)-6-(4-methylphenyl)-1-pentylpyridin-2-one
CID 82520754
1-butyl-3-(ethylaminomethyl)-6-phenylpyridin-2-one
CID 82521163
3-(chloromethyl)-1-(3-methylbutyl)-6-phenylpyridin-2-one
CID 82521073
6-(4-fluorophenyl)-2-oxo-1-propylpyridine-3-carbonitrile
CID 82099180
2-[6-(4-methylphenyl)-2-oxo-1-pentyl-3-pyridinyl]acetonitrile
CID 82520751
6-(4-chlorophenyl)-3-(hydroxymethyl)-1-propylpyridin-2-one
CID 82519305
3-(1-aminoethyl)-6-(4-fluorophenyl)-1-propylpyridin-2-one
CID 82519555

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-(chloromethyl)-6-(4-fluorophenyl)pyridin-2-one?
The IUPAC name of 1-butyl-3-(chloromethyl)-6-(4-fluorophenyl)pyridin-2-one (CID 82519520) is 1-butyl-3-(chloromethyl)-6-(4-fluorophenyl)pyridin-2-one.
What is the SMILES notation for 1-butyl-3-(chloromethyl)-6-(4-fluorophenyl)pyridin-2-one?
The canonical SMILES for 1-butyl-3-(chloromethyl)-6-(4-fluorophenyl)pyridin-2-one is CCCCn1c(-c2ccc(F)cc2)ccc(CCl)c1=O.
What is the InChIKey of 1-butyl-3-(chloromethyl)-6-(4-fluorophenyl)pyridin-2-one?
The InChIKey is PLGUMEPQQLORFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClFNO/c1-2-3-10-19-15(9-6-13(11-17)16(19)20)12-4-7-14(18)8-5-12/h4-9H,2-3,10-11H2,1H3.
What are the key properties of 1-butyl-3-(chloromethyl)-6-(4-fluorophenyl)pyridin-2-one?
1-butyl-3-(chloromethyl)-6-(4-fluorophenyl)pyridin-2-one has a molecular weight of 293.77 g/mol, XLogP of 4.19, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-(chloromethyl)-6-(4-fluorophenyl)pyridin-2-one is sourced from PubChem (CID 82519520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).