1-(3-chloropropyl)-6-(trifluoromethyl)pyridin-2-one

C9H9ClF3NO — CID 81318581

IUPAC1-(3-chloropropyl)-6-(trifluoromethyl)pyridin-2-one
SMILESO=c1cccc(C(F)(F)F)n1CCCCl
InChIInChI=1S/C9H9ClF3NO/c10-5-2-6-14-7(9(11,12)13)3-1-4-8(14)15/h1,3-4H,2,5-6H2
InChIKeyWJVSWRHCBOZMGU-UHFFFAOYSA-N
MW239.62 g/mol
LogP2.50
Rot. Bonds3

About 1-(3-chloropropyl)-6-(trifluoromethyl)pyridin-2-one

1-(3-chloropropyl)-6-(trifluoromethyl)pyridin-2-one (PubChem CID 81318581) has the molecular formula C9H9ClF3NO and a molecular weight of 239.62 g/mol. Its IUPAC name is 1-(3-chloropropyl)-6-(trifluoromethyl)pyridin-2-one.

Molecular Properties

Compound Name1-(3-chloropropyl)-6-(trifluoromethyl)pyridin-2-one
PubChem CID81318581
Molecular FormulaC9H9ClF3NO
Molecular Weight239.62 g/mol
Exact Mass239.03
IUPAC Name1-(3-chloropropyl)-6-(trifluoromethyl)pyridin-2-one
SMILESO=c1cccc(C(F)(F)F)n1CCCCl
InChIInChI=1S/C9H9ClF3NO/c10-5-2-6-14-7(9(11,12)13)3-1-4-8(14)15/h1,3-4H,2,5-6H2
InChIKeyWJVSWRHCBOZMGU-UHFFFAOYSA-N
XLogP2.50
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.62
LogP ≤ 52.50
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 1-(3-chloropropyl)-6-(trifluoromethyl)pyridin-2-one?
The IUPAC name of 1-(3-chloropropyl)-6-(trifluoromethyl)pyridin-2-one (CID 81318581) is 1-(3-chloropropyl)-6-(trifluoromethyl)pyridin-2-one.
What is the SMILES notation for 1-(3-chloropropyl)-6-(trifluoromethyl)pyridin-2-one?
The canonical SMILES for 1-(3-chloropropyl)-6-(trifluoromethyl)pyridin-2-one is O=c1cccc(C(F)(F)F)n1CCCCl.
What is the InChIKey of 1-(3-chloropropyl)-6-(trifluoromethyl)pyridin-2-one?
The InChIKey is WJVSWRHCBOZMGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClF3NO/c10-5-2-6-14-7(9(11,12)13)3-1-4-8(14)15/h1,3-4H,2,5-6H2.
What are the key properties of 1-(3-chloropropyl)-6-(trifluoromethyl)pyridin-2-one?
1-(3-chloropropyl)-6-(trifluoromethyl)pyridin-2-one has a molecular weight of 239.62 g/mol, XLogP of 2.50, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloropropyl)-6-(trifluoromethyl)pyridin-2-one is sourced from PubChem (CID 81318581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).