N'-hydroxy-3-oxo-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propanimidamide

C9H15F3N4O2 — CID 76979527

IUPACN'-hydroxy-3-oxo-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propanimidamide
SMILESNC(CC(=O)N1CCN(CC(F)(F)F)CC1)=NO
InChIInChI=1S/C9H15F3N4O2/c10-9(11,12)6-15-1-3-16(4-2-15)8(17)5-7(13)14-18/h18H,1-6H2,(H2,13,14)
InChIKeyIGCUTSBIYOOTGE-UHFFFAOYSA-N
MW268.24 g/mol
LogP-0.17
Rot. Bonds3

About N'-hydroxy-3-oxo-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propanimidamide

N'-hydroxy-3-oxo-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propanimidamide (PubChem CID 76979527) has the molecular formula C9H15F3N4O2 and a molecular weight of 268.24 g/mol. Its IUPAC name is N'-hydroxy-3-oxo-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propanimidamide.

Molecular Properties

Compound NameN'-hydroxy-3-oxo-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propanimidamide
PubChem CID76979527
Molecular FormulaC9H15F3N4O2
Molecular Weight268.24 g/mol
Exact Mass268.11
IUPAC NameN'-hydroxy-3-oxo-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propanimidamide
SMILESNC(CC(=O)N1CCN(CC(F)(F)F)CC1)=NO
InChIInChI=1S/C9H15F3N4O2/c10-9(11,12)6-15-1-3-16(4-2-15)8(17)5-7(13)14-18/h18H,1-6H2,(H2,13,14)
InChIKeyIGCUTSBIYOOTGE-UHFFFAOYSA-N
XLogP-0.17
TPSA82.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.24
LogP ≤ 5-0.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', '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'-hydroxy-3-oxo-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propanimidamide?
The IUPAC name of N'-hydroxy-3-oxo-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propanimidamide (CID 76979527) is N'-hydroxy-3-oxo-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propanimidamide.
What is the SMILES notation for N'-hydroxy-3-oxo-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propanimidamide?
The canonical SMILES for N'-hydroxy-3-oxo-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propanimidamide is NC(CC(=O)N1CCN(CC(F)(F)F)CC1)=NO.
What is the InChIKey of N'-hydroxy-3-oxo-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propanimidamide?
The InChIKey is IGCUTSBIYOOTGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15F3N4O2/c10-9(11,12)6-15-1-3-16(4-2-15)8(17)5-7(13)14-18/h18H,1-6H2,(H2,13,14).
What are the key properties of N'-hydroxy-3-oxo-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propanimidamide?
N'-hydroxy-3-oxo-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propanimidamide has a molecular weight of 268.24 g/mol, XLogP of -0.17, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-3-oxo-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propanimidamide is sourced from PubChem (CID 76979527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).