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

C13H23F6IN4 — CID 109376304

IUPACN-ethyl-4-(1,1,1-trifluoropropan-2-yl)-N'-(3,3,3-trifluoropropyl)piperazine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CCC(F)(F)F)N1CCN(C(C)C(F)(F)F)CC1.I
InChIInChI=1S/C13H22F6N4.HI/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);1H
InChIKeyXRNPMJAMGIYCBH-UHFFFAOYSA-N
MW476.25 g/mol
LogP3.09
Rot. Bonds4

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

N-ethyl-4-(1,1,1-trifluoropropan-2-yl)-N'-(3,3,3-trifluoropropyl)piperazine-1-carboximidamide;hydroiodide (PubChem CID 109376304) has the molecular formula C13H23F6IN4 and a molecular weight of 476.25 g/mol. Its IUPAC name is N-ethyl-4-(1,1,1-trifluoropropan-2-yl)-N'-(3,3,3-trifluoropropyl)piperazine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-ethyl-4-(1,1,1-trifluoropropan-2-yl)-N'-(3,3,3-trifluoropropyl)piperazine-1-carboximidamide;hydroiodide
PubChem CID109376304
Molecular FormulaC13H23F6IN4
Molecular Weight476.25 g/mol
Exact Mass476.09
IUPAC NameN-ethyl-4-(1,1,1-trifluoropropan-2-yl)-N'-(3,3,3-trifluoropropyl)piperazine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CCC(F)(F)F)N1CCN(C(C)C(F)(F)F)CC1.I
InChIInChI=1S/C13H22F6N4.HI/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);1H
InChIKeyXRNPMJAMGIYCBH-UHFFFAOYSA-N
XLogP3.09
TPSA30.87 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.25
LogP ≤ 53.09
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': 'iodine', 'substructure': 'N/A'}

Analyze N-ethyl-4-(1,1,1-trifluoropropan-2-yl)-N'-(3,3,3-trifluoropropyl)piperazine-1-carboximidamide;hydroiodide 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 N-ethyl-4-(1,1,1-trifluoropropan-2-yl)-N'-(3,3,3-trifluoropropyl)piperazine-1-carboximidamide;hydroiodide?
The IUPAC name of N-ethyl-4-(1,1,1-trifluoropropan-2-yl)-N'-(3,3,3-trifluoropropyl)piperazine-1-carboximidamide;hydroiodide (CID 109376304) is N-ethyl-4-(1,1,1-trifluoropropan-2-yl)-N'-(3,3,3-trifluoropropyl)piperazine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N-ethyl-4-(1,1,1-trifluoropropan-2-yl)-N'-(3,3,3-trifluoropropyl)piperazine-1-carboximidamide;hydroiodide?
The canonical SMILES for N-ethyl-4-(1,1,1-trifluoropropan-2-yl)-N'-(3,3,3-trifluoropropyl)piperazine-1-carboximidamide;hydroiodide is CCN/C(=N\CCC(F)(F)F)N1CCN(C(C)C(F)(F)F)CC1.I.
What is the InChIKey of N-ethyl-4-(1,1,1-trifluoropropan-2-yl)-N'-(3,3,3-trifluoropropyl)piperazine-1-carboximidamide;hydroiodide?
The InChIKey is XRNPMJAMGIYCBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22F6N4.HI/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);1H.
What are the key properties of N-ethyl-4-(1,1,1-trifluoropropan-2-yl)-N'-(3,3,3-trifluoropropyl)piperazine-1-carboximidamide;hydroiodide?
N-ethyl-4-(1,1,1-trifluoropropan-2-yl)-N'-(3,3,3-trifluoropropyl)piperazine-1-carboximidamide;hydroiodide has a molecular weight of 476.25 g/mol, XLogP of 3.09, 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;hydroiodide is sourced from PubChem (CID 109376304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).