2,3-dimethyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]piperidin-4-one

C11H18F3NO2 — CID 79407824

IUPAC2,3-dimethyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]piperidin-4-one
SMILESCC1C(=O)CCN(CCOCC(F)(F)F)C1C
InChIInChI=1S/C11H18F3NO2/c1-8-9(2)15(4-3-10(8)16)5-6-17-7-11(12,13)14/h8-9H,3-7H2,1-2H3
InChIKeyAADLAXJSMJMIIZ-UHFFFAOYSA-N
MW253.26 g/mol
LogP1.86
Rot. Bonds4

About 2,3-dimethyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]piperidin-4-one

2,3-dimethyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]piperidin-4-one (PubChem CID 79407824) has the molecular formula C11H18F3NO2 and a molecular weight of 253.26 g/mol. Its IUPAC name is 2,3-dimethyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]piperidin-4-one.

Molecular Properties

Compound Name2,3-dimethyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]piperidin-4-one
PubChem CID79407824
Molecular FormulaC11H18F3NO2
Molecular Weight253.26 g/mol
Exact Mass253.13
IUPAC Name2,3-dimethyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]piperidin-4-one
SMILESCC1C(=O)CCN(CCOCC(F)(F)F)C1C
InChIInChI=1S/C11H18F3NO2/c1-8-9(2)15(4-3-10(8)16)5-6-17-7-11(12,13)14/h8-9H,3-7H2,1-2H3
InChIKeyAADLAXJSMJMIIZ-UHFFFAOYSA-N
XLogP1.86
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.26
LogP ≤ 51.86
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 2,3-dimethyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]piperidin-4-one?
The IUPAC name of 2,3-dimethyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]piperidin-4-one (CID 79407824) is 2,3-dimethyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]piperidin-4-one.
What is the SMILES notation for 2,3-dimethyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]piperidin-4-one?
The canonical SMILES for 2,3-dimethyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]piperidin-4-one is CC1C(=O)CCN(CCOCC(F)(F)F)C1C.
What is the InChIKey of 2,3-dimethyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]piperidin-4-one?
The InChIKey is AADLAXJSMJMIIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18F3NO2/c1-8-9(2)15(4-3-10(8)16)5-6-17-7-11(12,13)14/h8-9H,3-7H2,1-2H3.
What are the key properties of 2,3-dimethyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]piperidin-4-one?
2,3-dimethyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]piperidin-4-one has a molecular weight of 253.26 g/mol, XLogP of 1.86, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]piperidin-4-one is sourced from PubChem (CID 79407824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).