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

C16H22ClF3N4 — CID 111983859

IUPAC4-(2-chlorophenyl)-N-ethyl-N'-(3,3,3-trifluoropropyl)piperazine-1-carboximidamide
SMILESCCN/C(=N\CCC(F)(F)F)N1CCN(c2ccccc2Cl)CC1
InChIInChI=1S/C16H22ClF3N4/c1-2-21-15(22-8-7-16(18,19)20)24-11-9-23(10-12-24)14-6-4-3-5-13(14)17/h3-6H,2,7-12H2,1H3,(H,21,22)
InChIKeyQSBRSZFMBHDIAU-UHFFFAOYSA-N
MW362.83 g/mol
LogP3.38
Rot. Bonds4

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

4-(2-chlorophenyl)-N-ethyl-N'-(3,3,3-trifluoropropyl)piperazine-1-carboximidamide (PubChem CID 111983859) has the molecular formula C16H22ClF3N4 and a molecular weight of 362.83 g/mol. Its IUPAC name is 4-(2-chlorophenyl)-N-ethyl-N'-(3,3,3-trifluoropropyl)piperazine-1-carboximidamide.

Molecular Properties

Compound Name4-(2-chlorophenyl)-N-ethyl-N'-(3,3,3-trifluoropropyl)piperazine-1-carboximidamide
PubChem CID111983859
Molecular FormulaC16H22ClF3N4
Molecular Weight362.83 g/mol
Exact Mass362.15
IUPAC Name4-(2-chlorophenyl)-N-ethyl-N'-(3,3,3-trifluoropropyl)piperazine-1-carboximidamide
SMILESCCN/C(=N\CCC(F)(F)F)N1CCN(c2ccccc2Cl)CC1
InChIInChI=1S/C16H22ClF3N4/c1-2-21-15(22-8-7-16(18,19)20)24-11-9-23(10-12-24)14-6-4-3-5-13(14)17/h3-6H,2,7-12H2,1H3,(H,21,22)
InChIKeyQSBRSZFMBHDIAU-UHFFFAOYSA-N
XLogP3.38
TPSA30.87 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.83
LogP ≤ 53.38
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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Related Compounds

N-ethyl-4-pyridin-2-yl-N'-(3,3,3-trifluoropropyl)piperazine-1-carboximidamide;hydroiodide
CID 111983962
4-(2-chlorophenyl)-N-ethyl-N'-[3-(2-methoxyethoxy)propyl]piperazine-1-carboximidamide
CID 111177610
4-(2-chlorophenyl)-N-ethyl-N'-(4-morpholin-4-ylbutyl)piperazine-1-carboximidamide;hydroiodide
CID 111177377
4-(2-chlorophenyl)-N-ethyl-N'-[(1-methylpyrrolidin-3-yl)methyl]piperazine-1-carboximidamide
CID 111177382
N-ethyl-4-(2-hydroxyphenyl)-N'-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]piperazine-1-carboximidamide
CID 111184370
N-ethyl-4-(2-fluorophenyl)-N'-[3-(2,2,2-trifluoroethoxy)propyl]piperazine-1-carboximidamide
CID 111148361
N-ethyl-4-(2-fluorophenyl)-N'-[2-(methanesulfonamido)ethyl]piperazine-1-carboximidamide
CID 111148643
N-ethyl-4-(2-fluorophenyl)-N'-(3-oxo-3-pyrrolidin-1-ylpropyl)piperazine-1-carboximidamide
CID 111148669
4-(2-chlorophenyl)-N-ethyl-N'-[[2-(methanesulfonamido)phenyl]methyl]piperazine-1-carboximidamide;hydroiodide
CID 111177473
4-(2-chlorophenyl)-N'-[(1,1-dioxothiolan-3-yl)methyl]-N-ethylpiperazine-1-carboximidamide
CID 111177360
N-ethyl-N'-[2-[ethyl(methyl)amino]ethyl]-4-(2-hydroxyphenyl)piperazine-1-carboximidamide;hydroiodide
CID 111185271
N-ethyl-4-(2-fluorophenyl)-N'-(2-sulfamoylethyl)piperazine-1-carboximidamide
CID 111148489

Frequently Asked Questions

What is the IUPAC name of 4-(2-chlorophenyl)-N-ethyl-N'-(3,3,3-trifluoropropyl)piperazine-1-carboximidamide?
The IUPAC name of 4-(2-chlorophenyl)-N-ethyl-N'-(3,3,3-trifluoropropyl)piperazine-1-carboximidamide (CID 111983859) is 4-(2-chlorophenyl)-N-ethyl-N'-(3,3,3-trifluoropropyl)piperazine-1-carboximidamide.
What is the SMILES notation for 4-(2-chlorophenyl)-N-ethyl-N'-(3,3,3-trifluoropropyl)piperazine-1-carboximidamide?
The canonical SMILES for 4-(2-chlorophenyl)-N-ethyl-N'-(3,3,3-trifluoropropyl)piperazine-1-carboximidamide is CCN/C(=N\CCC(F)(F)F)N1CCN(c2ccccc2Cl)CC1.
What is the InChIKey of 4-(2-chlorophenyl)-N-ethyl-N'-(3,3,3-trifluoropropyl)piperazine-1-carboximidamide?
The InChIKey is QSBRSZFMBHDIAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClF3N4/c1-2-21-15(22-8-7-16(18,19)20)24-11-9-23(10-12-24)14-6-4-3-5-13(14)17/h3-6H,2,7-12H2,1H3,(H,21,22).
What are the key properties of 4-(2-chlorophenyl)-N-ethyl-N'-(3,3,3-trifluoropropyl)piperazine-1-carboximidamide?
4-(2-chlorophenyl)-N-ethyl-N'-(3,3,3-trifluoropropyl)piperazine-1-carboximidamide has a molecular weight of 362.83 g/mol, XLogP of 3.38, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chlorophenyl)-N-ethyl-N'-(3,3,3-trifluoropropyl)piperazine-1-carboximidamide is sourced from PubChem (CID 111983859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).