1-(6-chlorohexyl)-6-(trifluoromethyl)pyridin-2-one

C12H15ClF3NO — CID 81318678

IUPAC1-(6-chlorohexyl)-6-(trifluoromethyl)pyridin-2-one
SMILESO=c1cccc(C(F)(F)F)n1CCCCCCCl
InChIInChI=1S/C12H15ClF3NO/c13-8-3-1-2-4-9-17-10(12(14,15)16)6-5-7-11(17)18/h5-7H,1-4,8-9H2
InChIKeySXZSAIIDBHGXOH-UHFFFAOYSA-N
MW281.70 g/mol
LogP3.67
Rot. Bonds6

About 1-(6-chlorohexyl)-6-(trifluoromethyl)pyridin-2-one

1-(6-chlorohexyl)-6-(trifluoromethyl)pyridin-2-one (PubChem CID 81318678) has the molecular formula C12H15ClF3NO and a molecular weight of 281.70 g/mol. Its IUPAC name is 1-(6-chlorohexyl)-6-(trifluoromethyl)pyridin-2-one.

Molecular Properties

Compound Name1-(6-chlorohexyl)-6-(trifluoromethyl)pyridin-2-one
PubChem CID81318678
Molecular FormulaC12H15ClF3NO
Molecular Weight281.70 g/mol
Exact Mass281.08
IUPAC Name1-(6-chlorohexyl)-6-(trifluoromethyl)pyridin-2-one
SMILESO=c1cccc(C(F)(F)F)n1CCCCCCCl
InChIInChI=1S/C12H15ClF3NO/c13-8-3-1-2-4-9-17-10(12(14,15)16)6-5-7-11(17)18/h5-7H,1-4,8-9H2
InChIKeySXZSAIIDBHGXOH-UHFFFAOYSA-N
XLogP3.67
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.70
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(6-chlorohexyl)-6-(trifluoromethyl)pyridin-2-one?
The IUPAC name of 1-(6-chlorohexyl)-6-(trifluoromethyl)pyridin-2-one (CID 81318678) is 1-(6-chlorohexyl)-6-(trifluoromethyl)pyridin-2-one.
What is the SMILES notation for 1-(6-chlorohexyl)-6-(trifluoromethyl)pyridin-2-one?
The canonical SMILES for 1-(6-chlorohexyl)-6-(trifluoromethyl)pyridin-2-one is O=c1cccc(C(F)(F)F)n1CCCCCCCl.
What is the InChIKey of 1-(6-chlorohexyl)-6-(trifluoromethyl)pyridin-2-one?
The InChIKey is SXZSAIIDBHGXOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClF3NO/c13-8-3-1-2-4-9-17-10(12(14,15)16)6-5-7-11(17)18/h5-7H,1-4,8-9H2.
What are the key properties of 1-(6-chlorohexyl)-6-(trifluoromethyl)pyridin-2-one?
1-(6-chlorohexyl)-6-(trifluoromethyl)pyridin-2-one has a molecular weight of 281.70 g/mol, XLogP of 3.67, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-chlorohexyl)-6-(trifluoromethyl)pyridin-2-one is sourced from PubChem (CID 81318678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).