ethyl 2-(trifluoromethyl)piperazine-1-carboxylate

C8H13F3N2O2 — CID 68748552

IUPACethyl 2-(trifluoromethyl)piperazine-1-carboxylate
SMILESCCOC(=O)N1CCNCC1C(F)(F)F
InChIInChI=1S/C8H13F3N2O2/c1-2-15-7(14)13-4-3-12-5-6(13)8(9,10)11/h6,12H,2-5H2,1H3
InChIKeyQJYLZYSCWSOXHF-UHFFFAOYSA-N
MW226.20 g/mol
LogP0.98
Rot. Bonds1

About ethyl 2-(trifluoromethyl)piperazine-1-carboxylate

ethyl 2-(trifluoromethyl)piperazine-1-carboxylate (PubChem CID 68748552) has the molecular formula C8H13F3N2O2 and a molecular weight of 226.20 g/mol. Its IUPAC name is ethyl 2-(trifluoromethyl)piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 2-(trifluoromethyl)piperazine-1-carboxylate
PubChem CID68748552
Molecular FormulaC8H13F3N2O2
Molecular Weight226.20 g/mol
Exact Mass226.09
IUPAC Nameethyl 2-(trifluoromethyl)piperazine-1-carboxylate
SMILESCCOC(=O)N1CCNCC1C(F)(F)F
InChIInChI=1S/C8H13F3N2O2/c1-2-15-7(14)13-4-3-12-5-6(13)8(9,10)11/h6,12H,2-5H2,1H3
InChIKeyQJYLZYSCWSOXHF-UHFFFAOYSA-N
XLogP0.98
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.20
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze ethyl 2-(trifluoromethyl)piperazine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(trifluoromethyl)piperazine-1-carboxylate?
The IUPAC name of ethyl 2-(trifluoromethyl)piperazine-1-carboxylate (CID 68748552) is ethyl 2-(trifluoromethyl)piperazine-1-carboxylate.
What is the SMILES notation for ethyl 2-(trifluoromethyl)piperazine-1-carboxylate?
The canonical SMILES for ethyl 2-(trifluoromethyl)piperazine-1-carboxylate is CCOC(=O)N1CCNCC1C(F)(F)F.
What is the InChIKey of ethyl 2-(trifluoromethyl)piperazine-1-carboxylate?
The InChIKey is QJYLZYSCWSOXHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13F3N2O2/c1-2-15-7(14)13-4-3-12-5-6(13)8(9,10)11/h6,12H,2-5H2,1H3.
What are the key properties of ethyl 2-(trifluoromethyl)piperazine-1-carboxylate?
ethyl 2-(trifluoromethyl)piperazine-1-carboxylate has a molecular weight of 226.20 g/mol, XLogP of 0.98, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(trifluoromethyl)piperazine-1-carboxylate is sourced from PubChem (CID 68748552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).