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

C9H17F3N4O — CID 76979182

IUPACN'-hydroxy-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propanimidamide
SMILESNC(CCN1CCN(CC(F)(F)F)CC1)=NO
InChIInChI=1S/C9H17F3N4O/c10-9(11,12)7-16-5-3-15(4-6-16)2-1-8(13)14-17/h17H,1-7H2,(H2,13,14)
InChIKeySOMYQCLWAVUWAG-UHFFFAOYSA-N
MW254.26 g/mol
LogP0.30
Rot. Bonds4

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

N'-hydroxy-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propanimidamide (PubChem CID 76979182) has the molecular formula C9H17F3N4O and a molecular weight of 254.26 g/mol. Its IUPAC name is N'-hydroxy-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propanimidamide.

Molecular Properties

Compound NameN'-hydroxy-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propanimidamide
PubChem CID76979182
Molecular FormulaC9H17F3N4O
Molecular Weight254.26 g/mol
Exact Mass254.14
IUPAC NameN'-hydroxy-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propanimidamide
SMILESNC(CCN1CCN(CC(F)(F)F)CC1)=NO
InChIInChI=1S/C9H17F3N4O/c10-9(11,12)7-16-5-3-15(4-6-16)2-1-8(13)14-17/h17H,1-7H2,(H2,13,14)
InChIKeySOMYQCLWAVUWAG-UHFFFAOYSA-N
XLogP0.30
TPSA65.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.26
LogP ≤ 50.30
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-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propanimidamide?
The IUPAC name of N'-hydroxy-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propanimidamide (CID 76979182) is N'-hydroxy-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propanimidamide.
What is the SMILES notation for N'-hydroxy-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propanimidamide?
The canonical SMILES for N'-hydroxy-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propanimidamide is NC(CCN1CCN(CC(F)(F)F)CC1)=NO.
What is the InChIKey of N'-hydroxy-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propanimidamide?
The InChIKey is SOMYQCLWAVUWAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17F3N4O/c10-9(11,12)7-16-5-3-15(4-6-16)2-1-8(13)14-17/h17H,1-7H2,(H2,13,14).
What are the key properties of N'-hydroxy-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propanimidamide?
N'-hydroxy-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propanimidamide has a molecular weight of 254.26 g/mol, XLogP of 0.30, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propanimidamide is sourced from PubChem (CID 76979182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).