N-amino-N'-butyl-4-(2,2,2-trifluoroethyl)piperazine-1-carboximidamide

C11H22F3N5 — CID 104885929

IUPACN-amino-N'-butyl-4-(2,2,2-trifluoroethyl)piperazine-1-carboximidamide
SMILESCCCC/N=C(\NN)N1CCN(CC(F)(F)F)CC1
InChIInChI=1S/C11H22F3N5/c1-2-3-4-16-10(17-15)19-7-5-18(6-8-19)9-11(12,13)14/h2-9,15H2,1H3,(H,16,17)
InChIKeyMDKRGNIASDILNR-UHFFFAOYSA-N
MW281.33 g/mol
LogP0.79
Rot. Bonds4

About N-amino-N'-butyl-4-(2,2,2-trifluoroethyl)piperazine-1-carboximidamide

N-amino-N'-butyl-4-(2,2,2-trifluoroethyl)piperazine-1-carboximidamide (PubChem CID 104885929) has the molecular formula C11H22F3N5 and a molecular weight of 281.33 g/mol. Its IUPAC name is N-amino-N'-butyl-4-(2,2,2-trifluoroethyl)piperazine-1-carboximidamide.

Molecular Properties

Compound NameN-amino-N'-butyl-4-(2,2,2-trifluoroethyl)piperazine-1-carboximidamide
PubChem CID104885929
Molecular FormulaC11H22F3N5
Molecular Weight281.33 g/mol
Exact Mass281.18
IUPAC NameN-amino-N'-butyl-4-(2,2,2-trifluoroethyl)piperazine-1-carboximidamide
SMILESCCCC/N=C(\NN)N1CCN(CC(F)(F)F)CC1
InChIInChI=1S/C11H22F3N5/c1-2-3-4-16-10(17-15)19-7-5-18(6-8-19)9-11(12,13)14/h2-9,15H2,1H3,(H,16,17)
InChIKeyMDKRGNIASDILNR-UHFFFAOYSA-N
XLogP0.79
TPSA56.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.33
LogP ≤ 50.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-amino-N'-butyl-4-(2,2,2-trifluoroethyl)piperazine-1-carboximidamide?
The IUPAC name of N-amino-N'-butyl-4-(2,2,2-trifluoroethyl)piperazine-1-carboximidamide (CID 104885929) is N-amino-N'-butyl-4-(2,2,2-trifluoroethyl)piperazine-1-carboximidamide.
What is the SMILES notation for N-amino-N'-butyl-4-(2,2,2-trifluoroethyl)piperazine-1-carboximidamide?
The canonical SMILES for N-amino-N'-butyl-4-(2,2,2-trifluoroethyl)piperazine-1-carboximidamide is CCCC/N=C(\NN)N1CCN(CC(F)(F)F)CC1.
What is the InChIKey of N-amino-N'-butyl-4-(2,2,2-trifluoroethyl)piperazine-1-carboximidamide?
The InChIKey is MDKRGNIASDILNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22F3N5/c1-2-3-4-16-10(17-15)19-7-5-18(6-8-19)9-11(12,13)14/h2-9,15H2,1H3,(H,16,17).
What are the key properties of N-amino-N'-butyl-4-(2,2,2-trifluoroethyl)piperazine-1-carboximidamide?
N-amino-N'-butyl-4-(2,2,2-trifluoroethyl)piperazine-1-carboximidamide has a molecular weight of 281.33 g/mol, XLogP of 0.79, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-amino-N'-butyl-4-(2,2,2-trifluoroethyl)piperazine-1-carboximidamide is sourced from PubChem (CID 104885929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).