N'-hydroxy-2,2-dimethyl-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butanimidamide

C12H23F3N4O — CID 77061860

IUPACN'-hydroxy-2,2-dimethyl-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butanimidamide
SMILESCC(C)(CCN1CCN(CC(F)(F)F)CC1)C(N)=NO
InChIInChI=1S/C12H23F3N4O/c1-11(2,10(16)17-20)3-4-18-5-7-19(8-6-18)9-12(13,14)15/h20H,3-9H2,1-2H3,(H2,16,17)
InChIKeyNXHWLMSFGBOYMX-UHFFFAOYSA-N
MW296.34 g/mol
LogP1.33
Rot. Bonds5

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

N'-hydroxy-2,2-dimethyl-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butanimidamide (PubChem CID 77061860) has the molecular formula C12H23F3N4O and a molecular weight of 296.34 g/mol. Its IUPAC name is N'-hydroxy-2,2-dimethyl-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butanimidamide.

Molecular Properties

Compound NameN'-hydroxy-2,2-dimethyl-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butanimidamide
PubChem CID77061860
Molecular FormulaC12H23F3N4O
Molecular Weight296.34 g/mol
Exact Mass296.18
IUPAC NameN'-hydroxy-2,2-dimethyl-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butanimidamide
SMILESCC(C)(CCN1CCN(CC(F)(F)F)CC1)C(N)=NO
InChIInChI=1S/C12H23F3N4O/c1-11(2,10(16)17-20)3-4-18-5-7-19(8-6-18)9-12(13,14)15/h20H,3-9H2,1-2H3,(H2,16,17)
InChIKeyNXHWLMSFGBOYMX-UHFFFAOYSA-N
XLogP1.33
TPSA65.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.34
LogP ≤ 51.33
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-2,2-dimethyl-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butanimidamide?
The IUPAC name of N'-hydroxy-2,2-dimethyl-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butanimidamide (CID 77061860) is N'-hydroxy-2,2-dimethyl-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butanimidamide.
What is the SMILES notation for N'-hydroxy-2,2-dimethyl-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butanimidamide?
The canonical SMILES for N'-hydroxy-2,2-dimethyl-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butanimidamide is CC(C)(CCN1CCN(CC(F)(F)F)CC1)C(N)=NO.
What is the InChIKey of N'-hydroxy-2,2-dimethyl-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butanimidamide?
The InChIKey is NXHWLMSFGBOYMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23F3N4O/c1-11(2,10(16)17-20)3-4-18-5-7-19(8-6-18)9-12(13,14)15/h20H,3-9H2,1-2H3,(H2,16,17).
What are the key properties of N'-hydroxy-2,2-dimethyl-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butanimidamide?
N'-hydroxy-2,2-dimethyl-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butanimidamide has a molecular weight of 296.34 g/mol, XLogP of 1.33, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-2,2-dimethyl-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butanimidamide is sourced from PubChem (CID 77061860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).