2,4-dimethyl-6-oxo-1-(5,5,5-trifluoropentyl)piperidine-3-carboxylic acid

C13H20F3NO3 — CID 115522225

IUPAC2,4-dimethyl-6-oxo-1-(5,5,5-trifluoropentyl)piperidine-3-carboxylic acid
SMILESCC1CC(=O)N(CCCCC(F)(F)F)C(C)C1C(=O)O
InChIInChI=1S/C13H20F3NO3/c1-8-7-10(18)17(9(2)11(8)12(19)20)6-4-3-5-13(14,15)16/h8-9,11H,3-7H2,1-2H3,(H,19,20)
InChIKeyYHFQIJUUPKHKPU-UHFFFAOYSA-N
MW295.30 g/mol
LogP2.68
Rot. Bonds5

About 2,4-dimethyl-6-oxo-1-(5,5,5-trifluoropentyl)piperidine-3-carboxylic acid

2,4-dimethyl-6-oxo-1-(5,5,5-trifluoropentyl)piperidine-3-carboxylic acid (PubChem CID 115522225) has the molecular formula C13H20F3NO3 and a molecular weight of 295.30 g/mol. Its IUPAC name is 2,4-dimethyl-6-oxo-1-(5,5,5-trifluoropentyl)piperidine-3-carboxylic acid.

Molecular Properties

Compound Name2,4-dimethyl-6-oxo-1-(5,5,5-trifluoropentyl)piperidine-3-carboxylic acid
PubChem CID115522225
Molecular FormulaC13H20F3NO3
Molecular Weight295.30 g/mol
Exact Mass295.14
IUPAC Name2,4-dimethyl-6-oxo-1-(5,5,5-trifluoropentyl)piperidine-3-carboxylic acid
SMILESCC1CC(=O)N(CCCCC(F)(F)F)C(C)C1C(=O)O
InChIInChI=1S/C13H20F3NO3/c1-8-7-10(18)17(9(2)11(8)12(19)20)6-4-3-5-13(14,15)16/h8-9,11H,3-7H2,1-2H3,(H,19,20)
InChIKeyYHFQIJUUPKHKPU-UHFFFAOYSA-N
XLogP2.68
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.30
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 2,4-dimethyl-6-oxo-1-(5,5,5-trifluoropentyl)piperidine-3-carboxylic acid?
The IUPAC name of 2,4-dimethyl-6-oxo-1-(5,5,5-trifluoropentyl)piperidine-3-carboxylic acid (CID 115522225) is 2,4-dimethyl-6-oxo-1-(5,5,5-trifluoropentyl)piperidine-3-carboxylic acid.
What is the SMILES notation for 2,4-dimethyl-6-oxo-1-(5,5,5-trifluoropentyl)piperidine-3-carboxylic acid?
The canonical SMILES for 2,4-dimethyl-6-oxo-1-(5,5,5-trifluoropentyl)piperidine-3-carboxylic acid is CC1CC(=O)N(CCCCC(F)(F)F)C(C)C1C(=O)O.
What is the InChIKey of 2,4-dimethyl-6-oxo-1-(5,5,5-trifluoropentyl)piperidine-3-carboxylic acid?
The InChIKey is YHFQIJUUPKHKPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20F3NO3/c1-8-7-10(18)17(9(2)11(8)12(19)20)6-4-3-5-13(14,15)16/h8-9,11H,3-7H2,1-2H3,(H,19,20).
What are the key properties of 2,4-dimethyl-6-oxo-1-(5,5,5-trifluoropentyl)piperidine-3-carboxylic acid?
2,4-dimethyl-6-oxo-1-(5,5,5-trifluoropentyl)piperidine-3-carboxylic acid has a molecular weight of 295.30 g/mol, XLogP of 2.68, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethyl-6-oxo-1-(5,5,5-trifluoropentyl)piperidine-3-carboxylic acid is sourced from PubChem (CID 115522225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).