5-butoxy-1-methyl-2-(2,2,2-trifluoro-1,1-dihydroxyethyl)pyridin-4-one

C12H16F3NO4 — CID 70935191

IUPAC5-butoxy-1-methyl-2-(2,2,2-trifluoro-1,1-dihydroxyethyl)pyridin-4-one
SMILESCCCCOc1cn(C)c(C(O)(O)C(F)(F)F)cc1=O
InChIInChI=1S/C12H16F3NO4/c1-3-4-5-20-9-7-16(2)10(6-8(9)17)11(18,19)12(13,14)15/h6-7,18-19H,3-5H2,1-2H3
InChIKeyBAGUYDMOTKNUNX-UHFFFAOYSA-N
MW295.26 g/mol
LogP1.26
Rot. Bonds5

About 5-butoxy-1-methyl-2-(2,2,2-trifluoro-1,1-dihydroxyethyl)pyridin-4-one

5-butoxy-1-methyl-2-(2,2,2-trifluoro-1,1-dihydroxyethyl)pyridin-4-one (PubChem CID 70935191) has the molecular formula C12H16F3NO4 and a molecular weight of 295.26 g/mol. Its IUPAC name is 5-butoxy-1-methyl-2-(2,2,2-trifluoro-1,1-dihydroxyethyl)pyridin-4-one.

Molecular Properties

Compound Name5-butoxy-1-methyl-2-(2,2,2-trifluoro-1,1-dihydroxyethyl)pyridin-4-one
PubChem CID70935191
Molecular FormulaC12H16F3NO4
Molecular Weight295.26 g/mol
Exact Mass295.10
IUPAC Name5-butoxy-1-methyl-2-(2,2,2-trifluoro-1,1-dihydroxyethyl)pyridin-4-one
SMILESCCCCOc1cn(C)c(C(O)(O)C(F)(F)F)cc1=O
InChIInChI=1S/C12H16F3NO4/c1-3-4-5-20-9-7-16(2)10(6-8(9)17)11(18,19)12(13,14)15/h6-7,18-19H,3-5H2,1-2H3
InChIKeyBAGUYDMOTKNUNX-UHFFFAOYSA-N
XLogP1.26
TPSA71.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.26
LogP ≤ 51.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-butoxy-1-methyl-2-(2,2,2-trifluoro-1,1-dihydroxyethyl)pyridin-4-one?
The IUPAC name of 5-butoxy-1-methyl-2-(2,2,2-trifluoro-1,1-dihydroxyethyl)pyridin-4-one (CID 70935191) is 5-butoxy-1-methyl-2-(2,2,2-trifluoro-1,1-dihydroxyethyl)pyridin-4-one.
What is the SMILES notation for 5-butoxy-1-methyl-2-(2,2,2-trifluoro-1,1-dihydroxyethyl)pyridin-4-one?
The canonical SMILES for 5-butoxy-1-methyl-2-(2,2,2-trifluoro-1,1-dihydroxyethyl)pyridin-4-one is CCCCOc1cn(C)c(C(O)(O)C(F)(F)F)cc1=O.
What is the InChIKey of 5-butoxy-1-methyl-2-(2,2,2-trifluoro-1,1-dihydroxyethyl)pyridin-4-one?
The InChIKey is BAGUYDMOTKNUNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3NO4/c1-3-4-5-20-9-7-16(2)10(6-8(9)17)11(18,19)12(13,14)15/h6-7,18-19H,3-5H2,1-2H3.
What are the key properties of 5-butoxy-1-methyl-2-(2,2,2-trifluoro-1,1-dihydroxyethyl)pyridin-4-one?
5-butoxy-1-methyl-2-(2,2,2-trifluoro-1,1-dihydroxyethyl)pyridin-4-one has a molecular weight of 295.26 g/mol, XLogP of 1.26, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butoxy-1-methyl-2-(2,2,2-trifluoro-1,1-dihydroxyethyl)pyridin-4-one is sourced from PubChem (CID 70935191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).