ethyl 4-(2,2,2-trifluoroethanimidoyl)piperazine-1-carboxylate

C9H14F3N3O2 — CID 131701371

IUPACethyl 4-(2,2,2-trifluoroethanimidoyl)piperazine-1-carboxylate
SMILES[H]/N=C(\N1CCN(C(=O)OCC)CC1)C(F)(F)F
InChIInChI=1S/C9H14F3N3O2/c1-2-17-8(16)15-5-3-14(4-6-15)7(13)9(10,11)12/h13H,2-6H2,1H3/b13-7-
InChIKeyMSKJFHUYHYBPIY-QPEQYQDCSA-N
MW253.22 g/mol
LogP1.30
Rot. Bonds1

About ethyl 4-(2,2,2-trifluoroethanimidoyl)piperazine-1-carboxylate

ethyl 4-(2,2,2-trifluoroethanimidoyl)piperazine-1-carboxylate (PubChem CID 131701371) has the molecular formula C9H14F3N3O2 and a molecular weight of 253.22 g/mol. Its IUPAC name is ethyl 4-(2,2,2-trifluoroethanimidoyl)piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-(2,2,2-trifluoroethanimidoyl)piperazine-1-carboxylate
PubChem CID131701371
Molecular FormulaC9H14F3N3O2
Molecular Weight253.22 g/mol
Exact Mass253.10
IUPAC Nameethyl 4-(2,2,2-trifluoroethanimidoyl)piperazine-1-carboxylate
SMILES[H]/N=C(\N1CCN(C(=O)OCC)CC1)C(F)(F)F
InChIInChI=1S/C9H14F3N3O2/c1-2-17-8(16)15-5-3-14(4-6-15)7(13)9(10,11)12/h13H,2-6H2,1H3/b13-7-
InChIKeyMSKJFHUYHYBPIY-QPEQYQDCSA-N
XLogP1.30
TPSA56.63 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.22
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2,2,2-trifluoroethanimidoyl)piperazine-1-carboxylate?
The IUPAC name of ethyl 4-(2,2,2-trifluoroethanimidoyl)piperazine-1-carboxylate (CID 131701371) is ethyl 4-(2,2,2-trifluoroethanimidoyl)piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-(2,2,2-trifluoroethanimidoyl)piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-(2,2,2-trifluoroethanimidoyl)piperazine-1-carboxylate is [H]/N=C(\N1CCN(C(=O)OCC)CC1)C(F)(F)F.
What is the InChIKey of ethyl 4-(2,2,2-trifluoroethanimidoyl)piperazine-1-carboxylate?
The InChIKey is MSKJFHUYHYBPIY-QPEQYQDCSA-N. The full InChI is InChI=1S/C9H14F3N3O2/c1-2-17-8(16)15-5-3-14(4-6-15)7(13)9(10,11)12/h13H,2-6H2,1H3/b13-7-.
What are the key properties of ethyl 4-(2,2,2-trifluoroethanimidoyl)piperazine-1-carboxylate?
ethyl 4-(2,2,2-trifluoroethanimidoyl)piperazine-1-carboxylate has a molecular weight of 253.22 g/mol, XLogP of 1.30, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2,2,2-trifluoroethanimidoyl)piperazine-1-carboxylate is sourced from PubChem (CID 131701371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).