N-ethyl-4-(1,1,1-trifluoropropan-2-yl)-N'-(3,3,3-trifluoropropyl)piperazine-1-carboximidamide

C13H22F6N4 — CID 109376305

IUPACN-ethyl-4-(1,1,1-trifluoropropan-2-yl)-N'-(3,3,3-trifluoropropyl)piperazine-1-carboximidamide
SMILESCCN/C(=N\CCC(F)(F)F)N1CCN(C(C)C(F)(F)F)CC1
InChIInChI=1S/C13H22F6N4/c1-3-20-11(21-5-4-12(14,15)16)23-8-6-22(7-9-23)10(2)13(17,18)19/h10H,3-9H2,1-2H3,(H,20,21)
InChIKeyXDEIZHTVKLEVHD-UHFFFAOYSA-N
MW348.34 g/mol
LogP2.47
Rot. Bonds4

About N-ethyl-4-(1,1,1-trifluoropropan-2-yl)-N'-(3,3,3-trifluoropropyl)piperazine-1-carboximidamide

N-ethyl-4-(1,1,1-trifluoropropan-2-yl)-N'-(3,3,3-trifluoropropyl)piperazine-1-carboximidamide (PubChem CID 109376305) has the molecular formula C13H22F6N4 and a molecular weight of 348.34 g/mol. Its IUPAC name is N-ethyl-4-(1,1,1-trifluoropropan-2-yl)-N'-(3,3,3-trifluoropropyl)piperazine-1-carboximidamide.

Molecular Properties

Compound NameN-ethyl-4-(1,1,1-trifluoropropan-2-yl)-N'-(3,3,3-trifluoropropyl)piperazine-1-carboximidamide
PubChem CID109376305
Molecular FormulaC13H22F6N4
Molecular Weight348.34 g/mol
Exact Mass348.17
IUPAC NameN-ethyl-4-(1,1,1-trifluoropropan-2-yl)-N'-(3,3,3-trifluoropropyl)piperazine-1-carboximidamide
SMILESCCN/C(=N\CCC(F)(F)F)N1CCN(C(C)C(F)(F)F)CC1
InChIInChI=1S/C13H22F6N4/c1-3-20-11(21-5-4-12(14,15)16)23-8-6-22(7-9-23)10(2)13(17,18)19/h10H,3-9H2,1-2H3,(H,20,21)
InChIKeyXDEIZHTVKLEVHD-UHFFFAOYSA-N
XLogP2.47
TPSA30.87 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.34
LogP ≤ 52.47
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 N-ethyl-4-(1,1,1-trifluoropropan-2-yl)-N'-(3,3,3-trifluoropropyl)piperazine-1-carboximidamide?
The IUPAC name of N-ethyl-4-(1,1,1-trifluoropropan-2-yl)-N'-(3,3,3-trifluoropropyl)piperazine-1-carboximidamide (CID 109376305) is N-ethyl-4-(1,1,1-trifluoropropan-2-yl)-N'-(3,3,3-trifluoropropyl)piperazine-1-carboximidamide.
What is the SMILES notation for N-ethyl-4-(1,1,1-trifluoropropan-2-yl)-N'-(3,3,3-trifluoropropyl)piperazine-1-carboximidamide?
The canonical SMILES for N-ethyl-4-(1,1,1-trifluoropropan-2-yl)-N'-(3,3,3-trifluoropropyl)piperazine-1-carboximidamide is CCN/C(=N\CCC(F)(F)F)N1CCN(C(C)C(F)(F)F)CC1.
What is the InChIKey of N-ethyl-4-(1,1,1-trifluoropropan-2-yl)-N'-(3,3,3-trifluoropropyl)piperazine-1-carboximidamide?
The InChIKey is XDEIZHTVKLEVHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22F6N4/c1-3-20-11(21-5-4-12(14,15)16)23-8-6-22(7-9-23)10(2)13(17,18)19/h10H,3-9H2,1-2H3,(H,20,21).
What are the key properties of N-ethyl-4-(1,1,1-trifluoropropan-2-yl)-N'-(3,3,3-trifluoropropyl)piperazine-1-carboximidamide?
N-ethyl-4-(1,1,1-trifluoropropan-2-yl)-N'-(3,3,3-trifluoropropyl)piperazine-1-carboximidamide has a molecular weight of 348.34 g/mol, XLogP of 2.47, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-4-(1,1,1-trifluoropropan-2-yl)-N'-(3,3,3-trifluoropropyl)piperazine-1-carboximidamide is sourced from PubChem (CID 109376305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).