1-(5-oxohexyl)-5-(trifluoromethyl)pyridin-2-one

C12H14F3NO2 — CID 55171290

IUPAC1-(5-oxohexyl)-5-(trifluoromethyl)pyridin-2-one
SMILESCC(=O)CCCCn1cc(C(F)(F)F)ccc1=O
InChIInChI=1S/C12H14F3NO2/c1-9(17)4-2-3-7-16-8-10(12(13,14)15)5-6-11(16)18/h5-6,8H,2-4,7H2,1H3
InChIKeyVWZRQPDJPQWLMO-UHFFFAOYSA-N
MW261.24 g/mol
LogP2.63
Rot. Bonds5

About 1-(5-oxohexyl)-5-(trifluoromethyl)pyridin-2-one

1-(5-oxohexyl)-5-(trifluoromethyl)pyridin-2-one (PubChem CID 55171290) has the molecular formula C12H14F3NO2 and a molecular weight of 261.24 g/mol. Its IUPAC name is 1-(5-oxohexyl)-5-(trifluoromethyl)pyridin-2-one.

Molecular Properties

Compound Name1-(5-oxohexyl)-5-(trifluoromethyl)pyridin-2-one
PubChem CID55171290
Molecular FormulaC12H14F3NO2
Molecular Weight261.24 g/mol
Exact Mass261.10
IUPAC Name1-(5-oxohexyl)-5-(trifluoromethyl)pyridin-2-one
SMILESCC(=O)CCCCn1cc(C(F)(F)F)ccc1=O
InChIInChI=1S/C12H14F3NO2/c1-9(17)4-2-3-7-16-8-10(12(13,14)15)5-6-11(16)18/h5-6,8H,2-4,7H2,1H3
InChIKeyVWZRQPDJPQWLMO-UHFFFAOYSA-N
XLogP2.63
TPSA39.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.24
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(5-oxohexyl)-5-(trifluoromethyl)pyridin-2-one?
The IUPAC name of 1-(5-oxohexyl)-5-(trifluoromethyl)pyridin-2-one (CID 55171290) is 1-(5-oxohexyl)-5-(trifluoromethyl)pyridin-2-one.
What is the SMILES notation for 1-(5-oxohexyl)-5-(trifluoromethyl)pyridin-2-one?
The canonical SMILES for 1-(5-oxohexyl)-5-(trifluoromethyl)pyridin-2-one is CC(=O)CCCCn1cc(C(F)(F)F)ccc1=O.
What is the InChIKey of 1-(5-oxohexyl)-5-(trifluoromethyl)pyridin-2-one?
The InChIKey is VWZRQPDJPQWLMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3NO2/c1-9(17)4-2-3-7-16-8-10(12(13,14)15)5-6-11(16)18/h5-6,8H,2-4,7H2,1H3.
What are the key properties of 1-(5-oxohexyl)-5-(trifluoromethyl)pyridin-2-one?
1-(5-oxohexyl)-5-(trifluoromethyl)pyridin-2-one has a molecular weight of 261.24 g/mol, XLogP of 2.63, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-oxohexyl)-5-(trifluoromethyl)pyridin-2-one is sourced from PubChem (CID 55171290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).