N-ethyl-N'-prop-2-enyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide

C13H23F3N4 — CID 109376449

IUPACN-ethyl-N'-prop-2-enyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
SMILESC=CC/N=C(\NCC)N1CCN(C(C)C(F)(F)F)CC1
InChIInChI=1S/C13H23F3N4/c1-4-6-18-12(17-5-2)20-9-7-19(8-10-20)11(3)13(14,15)16/h4,11H,1,5-10H2,2-3H3,(H,17,18)
InChIKeyGHGDGEQGRJPMFC-UHFFFAOYSA-N
MW292.35 g/mol
LogP1.71
Rot. Bonds4

About N-ethyl-N'-prop-2-enyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide

N-ethyl-N'-prop-2-enyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide (PubChem CID 109376449) has the molecular formula C13H23F3N4 and a molecular weight of 292.35 g/mol. Its IUPAC name is N-ethyl-N'-prop-2-enyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide.

Molecular Properties

Compound NameN-ethyl-N'-prop-2-enyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
PubChem CID109376449
Molecular FormulaC13H23F3N4
Molecular Weight292.35 g/mol
Exact Mass292.19
IUPAC NameN-ethyl-N'-prop-2-enyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
SMILESC=CC/N=C(\NCC)N1CCN(C(C)C(F)(F)F)CC1
InChIInChI=1S/C13H23F3N4/c1-4-6-18-12(17-5-2)20-9-7-19(8-10-20)11(3)13(14,15)16/h4,11H,1,5-10H2,2-3H3,(H,17,18)
InChIKeyGHGDGEQGRJPMFC-UHFFFAOYSA-N
XLogP1.71
TPSA30.87 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.35
LogP ≤ 51.71
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-N'-prop-2-enyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide?
The IUPAC name of N-ethyl-N'-prop-2-enyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide (CID 109376449) is N-ethyl-N'-prop-2-enyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide.
What is the SMILES notation for N-ethyl-N'-prop-2-enyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide?
The canonical SMILES for N-ethyl-N'-prop-2-enyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide is C=CC/N=C(\NCC)N1CCN(C(C)C(F)(F)F)CC1.
What is the InChIKey of N-ethyl-N'-prop-2-enyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide?
The InChIKey is GHGDGEQGRJPMFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23F3N4/c1-4-6-18-12(17-5-2)20-9-7-19(8-10-20)11(3)13(14,15)16/h4,11H,1,5-10H2,2-3H3,(H,17,18).
What are the key properties of N-ethyl-N'-prop-2-enyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide?
N-ethyl-N'-prop-2-enyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide has a molecular weight of 292.35 g/mol, XLogP of 1.71, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N'-prop-2-enyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide is sourced from PubChem (CID 109376449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).