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

C12H16F3NO2 — CID 63280127

IUPAC1-(5-hydroxyhexyl)-5-(trifluoromethyl)pyridin-2-one
SMILESCC(O)CCCCn1cc(C(F)(F)F)ccc1=O
InChIInChI=1S/C12H16F3NO2/c1-9(17)4-2-3-7-16-8-10(12(13,14)15)5-6-11(16)18/h5-6,8-9,17H,2-4,7H2,1H3
InChIKeyKMMLKXWFYWKXTL-UHFFFAOYSA-N
MW263.26 g/mol
LogP2.42
Rot. Bonds5

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

1-(5-hydroxyhexyl)-5-(trifluoromethyl)pyridin-2-one (PubChem CID 63280127) has the molecular formula C12H16F3NO2 and a molecular weight of 263.26 g/mol. Its IUPAC name is 1-(5-hydroxyhexyl)-5-(trifluoromethyl)pyridin-2-one.

Molecular Properties

Compound Name1-(5-hydroxyhexyl)-5-(trifluoromethyl)pyridin-2-one
PubChem CID63280127
Molecular FormulaC12H16F3NO2
Molecular Weight263.26 g/mol
Exact Mass263.11
IUPAC Name1-(5-hydroxyhexyl)-5-(trifluoromethyl)pyridin-2-one
SMILESCC(O)CCCCn1cc(C(F)(F)F)ccc1=O
InChIInChI=1S/C12H16F3NO2/c1-9(17)4-2-3-7-16-8-10(12(13,14)15)5-6-11(16)18/h5-6,8-9,17H,2-4,7H2,1H3
InChIKeyKMMLKXWFYWKXTL-UHFFFAOYSA-N
XLogP2.42
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.26
LogP ≤ 52.42
H-Bond Donors ≤ 51
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-hydroxyhexyl)-5-(trifluoromethyl)pyridin-2-one?
The IUPAC name of 1-(5-hydroxyhexyl)-5-(trifluoromethyl)pyridin-2-one (CID 63280127) is 1-(5-hydroxyhexyl)-5-(trifluoromethyl)pyridin-2-one.
What is the SMILES notation for 1-(5-hydroxyhexyl)-5-(trifluoromethyl)pyridin-2-one?
The canonical SMILES for 1-(5-hydroxyhexyl)-5-(trifluoromethyl)pyridin-2-one is CC(O)CCCCn1cc(C(F)(F)F)ccc1=O.
What is the InChIKey of 1-(5-hydroxyhexyl)-5-(trifluoromethyl)pyridin-2-one?
The InChIKey is KMMLKXWFYWKXTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3NO2/c1-9(17)4-2-3-7-16-8-10(12(13,14)15)5-6-11(16)18/h5-6,8-9,17H,2-4,7H2,1H3.
What are the key properties of 1-(5-hydroxyhexyl)-5-(trifluoromethyl)pyridin-2-one?
1-(5-hydroxyhexyl)-5-(trifluoromethyl)pyridin-2-one has a molecular weight of 263.26 g/mol, XLogP of 2.42, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-hydroxyhexyl)-5-(trifluoromethyl)pyridin-2-one is sourced from PubChem (CID 63280127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).