1-(4-chlorobut-2-enyl)-5-(trifluoromethyl)pyridin-2-one

C10H9ClF3NO — CID 77051651

IUPAC1-(4-chlorobut-2-enyl)-5-(trifluoromethyl)pyridin-2-one
SMILESO=c1ccc(C(F)(F)F)cn1CC=CCCl
InChIInChI=1S/C10H9ClF3NO/c11-5-1-2-6-15-7-8(10(12,13)14)3-4-9(15)16/h1-4,7H,5-6H2
InChIKeyWYIDPEXYHHDKJG-UHFFFAOYSA-N
MW251.64 g/mol
LogP2.66
Rot. Bonds3

About 1-(4-chlorobut-2-enyl)-5-(trifluoromethyl)pyridin-2-one

1-(4-chlorobut-2-enyl)-5-(trifluoromethyl)pyridin-2-one (PubChem CID 77051651) has the molecular formula C10H9ClF3NO and a molecular weight of 251.64 g/mol. Its IUPAC name is 1-(4-chlorobut-2-enyl)-5-(trifluoromethyl)pyridin-2-one.

Molecular Properties

Compound Name1-(4-chlorobut-2-enyl)-5-(trifluoromethyl)pyridin-2-one
PubChem CID77051651
Molecular FormulaC10H9ClF3NO
Molecular Weight251.64 g/mol
Exact Mass251.03
IUPAC Name1-(4-chlorobut-2-enyl)-5-(trifluoromethyl)pyridin-2-one
SMILESO=c1ccc(C(F)(F)F)cn1CC=CCCl
InChIInChI=1S/C10H9ClF3NO/c11-5-1-2-6-15-7-8(10(12,13)14)3-4-9(15)16/h1-4,7H,5-6H2
InChIKeyWYIDPEXYHHDKJG-UHFFFAOYSA-N
XLogP2.66
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.64
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorobut-2-enyl)-5-(trifluoromethyl)pyridin-2-one?
The IUPAC name of 1-(4-chlorobut-2-enyl)-5-(trifluoromethyl)pyridin-2-one (CID 77051651) is 1-(4-chlorobut-2-enyl)-5-(trifluoromethyl)pyridin-2-one.
What is the SMILES notation for 1-(4-chlorobut-2-enyl)-5-(trifluoromethyl)pyridin-2-one?
The canonical SMILES for 1-(4-chlorobut-2-enyl)-5-(trifluoromethyl)pyridin-2-one is O=c1ccc(C(F)(F)F)cn1CC=CCCl.
What is the InChIKey of 1-(4-chlorobut-2-enyl)-5-(trifluoromethyl)pyridin-2-one?
The InChIKey is WYIDPEXYHHDKJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClF3NO/c11-5-1-2-6-15-7-8(10(12,13)14)3-4-9(15)16/h1-4,7H,5-6H2.
What are the key properties of 1-(4-chlorobut-2-enyl)-5-(trifluoromethyl)pyridin-2-one?
1-(4-chlorobut-2-enyl)-5-(trifluoromethyl)pyridin-2-one has a molecular weight of 251.64 g/mol, XLogP of 2.66, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorobut-2-enyl)-5-(trifluoromethyl)pyridin-2-one is sourced from PubChem (CID 77051651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).