4-acetyl-N-ethyl-N'-(3,3,3-trifluoropropyl)piperazine-1-carboximidamide

C12H21F3N4O — CID 111546957

IUPAC4-acetyl-N-ethyl-N'-(3,3,3-trifluoropropyl)piperazine-1-carboximidamide
SMILESCCN/C(=N\CCC(F)(F)F)N1CCN(C(C)=O)CC1
InChIInChI=1S/C12H21F3N4O/c1-3-16-11(17-5-4-12(13,14)15)19-8-6-18(7-9-19)10(2)20/h3-9H2,1-2H3,(H,16,17)
InChIKeyNEPHASGYFQJMPZ-UHFFFAOYSA-N
MW294.32 g/mol
LogP1.07
Rot. Bonds3

About 4-acetyl-N-ethyl-N'-(3,3,3-trifluoropropyl)piperazine-1-carboximidamide

4-acetyl-N-ethyl-N'-(3,3,3-trifluoropropyl)piperazine-1-carboximidamide (PubChem CID 111546957) has the molecular formula C12H21F3N4O and a molecular weight of 294.32 g/mol. Its IUPAC name is 4-acetyl-N-ethyl-N'-(3,3,3-trifluoropropyl)piperazine-1-carboximidamide.

Molecular Properties

Compound Name4-acetyl-N-ethyl-N'-(3,3,3-trifluoropropyl)piperazine-1-carboximidamide
PubChem CID111546957
Molecular FormulaC12H21F3N4O
Molecular Weight294.32 g/mol
Exact Mass294.17
IUPAC Name4-acetyl-N-ethyl-N'-(3,3,3-trifluoropropyl)piperazine-1-carboximidamide
SMILESCCN/C(=N\CCC(F)(F)F)N1CCN(C(C)=O)CC1
InChIInChI=1S/C12H21F3N4O/c1-3-16-11(17-5-4-12(13,14)15)19-8-6-18(7-9-19)10(2)20/h3-9H2,1-2H3,(H,16,17)
InChIKeyNEPHASGYFQJMPZ-UHFFFAOYSA-N
XLogP1.07
TPSA47.94 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.32
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 4-acetyl-N-ethyl-N'-(3,3,3-trifluoropropyl)piperazine-1-carboximidamide?
The IUPAC name of 4-acetyl-N-ethyl-N'-(3,3,3-trifluoropropyl)piperazine-1-carboximidamide (CID 111546957) is 4-acetyl-N-ethyl-N'-(3,3,3-trifluoropropyl)piperazine-1-carboximidamide.
What is the SMILES notation for 4-acetyl-N-ethyl-N'-(3,3,3-trifluoropropyl)piperazine-1-carboximidamide?
The canonical SMILES for 4-acetyl-N-ethyl-N'-(3,3,3-trifluoropropyl)piperazine-1-carboximidamide is CCN/C(=N\CCC(F)(F)F)N1CCN(C(C)=O)CC1.
What is the InChIKey of 4-acetyl-N-ethyl-N'-(3,3,3-trifluoropropyl)piperazine-1-carboximidamide?
The InChIKey is NEPHASGYFQJMPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21F3N4O/c1-3-16-11(17-5-4-12(13,14)15)19-8-6-18(7-9-19)10(2)20/h3-9H2,1-2H3,(H,16,17).
What are the key properties of 4-acetyl-N-ethyl-N'-(3,3,3-trifluoropropyl)piperazine-1-carboximidamide?
4-acetyl-N-ethyl-N'-(3,3,3-trifluoropropyl)piperazine-1-carboximidamide has a molecular weight of 294.32 g/mol, XLogP of 1.07, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-N-ethyl-N'-(3,3,3-trifluoropropyl)piperazine-1-carboximidamide is sourced from PubChem (CID 111546957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).