ethyl 1-(5,5,5-trifluoropentyl)piperidine-4-carboxylate

C13H22F3NO2 — CID 67263556

IUPACethyl 1-(5,5,5-trifluoropentyl)piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(CCCCC(F)(F)F)CC1
InChIInChI=1S/C13H22F3NO2/c1-2-19-12(18)11-5-9-17(10-6-11)8-4-3-7-13(14,15)16/h11H,2-10H2,1H3
InChIKeyXKCKVIFIUIXUFV-UHFFFAOYSA-N
MW281.32 g/mol
LogP2.99
Rot. Bonds6

About ethyl 1-(5,5,5-trifluoropentyl)piperidine-4-carboxylate

ethyl 1-(5,5,5-trifluoropentyl)piperidine-4-carboxylate (PubChem CID 67263556) has the molecular formula C13H22F3NO2 and a molecular weight of 281.32 g/mol. Its IUPAC name is ethyl 1-(5,5,5-trifluoropentyl)piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-(5,5,5-trifluoropentyl)piperidine-4-carboxylate
PubChem CID67263556
Molecular FormulaC13H22F3NO2
Molecular Weight281.32 g/mol
Exact Mass281.16
IUPAC Nameethyl 1-(5,5,5-trifluoropentyl)piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(CCCCC(F)(F)F)CC1
InChIInChI=1S/C13H22F3NO2/c1-2-19-12(18)11-5-9-17(10-6-11)8-4-3-7-13(14,15)16/h11H,2-10H2,1H3
InChIKeyXKCKVIFIUIXUFV-UHFFFAOYSA-N
XLogP2.99
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.32
LogP ≤ 52.99
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 ethyl 1-(5,5,5-trifluoropentyl)piperidine-4-carboxylate?
The IUPAC name of ethyl 1-(5,5,5-trifluoropentyl)piperidine-4-carboxylate (CID 67263556) is ethyl 1-(5,5,5-trifluoropentyl)piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-(5,5,5-trifluoropentyl)piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-(5,5,5-trifluoropentyl)piperidine-4-carboxylate is CCOC(=O)C1CCN(CCCCC(F)(F)F)CC1.
What is the InChIKey of ethyl 1-(5,5,5-trifluoropentyl)piperidine-4-carboxylate?
The InChIKey is XKCKVIFIUIXUFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22F3NO2/c1-2-19-12(18)11-5-9-17(10-6-11)8-4-3-7-13(14,15)16/h11H,2-10H2,1H3.
What are the key properties of ethyl 1-(5,5,5-trifluoropentyl)piperidine-4-carboxylate?
ethyl 1-(5,5,5-trifluoropentyl)piperidine-4-carboxylate has a molecular weight of 281.32 g/mol, XLogP of 2.99, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(5,5,5-trifluoropentyl)piperidine-4-carboxylate is sourced from PubChem (CID 67263556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).