N'-hydroxy-2-[4-[2-(trifluoromethylsulfanyl)ethyl]piperazin-1-yl]butanimidamide

C11H21F3N4OS — CID 104891319

IUPACN'-hydroxy-2-[4-[2-(trifluoromethylsulfanyl)ethyl]piperazin-1-yl]butanimidamide
SMILESCCC(C(N)=NO)N1CCN(CCSC(F)(F)F)CC1
InChIInChI=1S/C11H21F3N4OS/c1-2-9(10(15)16-19)18-5-3-17(4-6-18)7-8-20-11(12,13)14/h9,19H,2-8H2,1H3,(H2,15,16)
InChIKeyOCWRIBIYPLWCHE-UHFFFAOYSA-N
MW314.38 g/mol
LogP1.38
Rot. Bonds6

About N'-hydroxy-2-[4-[2-(trifluoromethylsulfanyl)ethyl]piperazin-1-yl]butanimidamide

N'-hydroxy-2-[4-[2-(trifluoromethylsulfanyl)ethyl]piperazin-1-yl]butanimidamide (PubChem CID 104891319) has the molecular formula C11H21F3N4OS and a molecular weight of 314.38 g/mol. Its IUPAC name is N'-hydroxy-2-[4-[2-(trifluoromethylsulfanyl)ethyl]piperazin-1-yl]butanimidamide.

Molecular Properties

Compound NameN'-hydroxy-2-[4-[2-(trifluoromethylsulfanyl)ethyl]piperazin-1-yl]butanimidamide
PubChem CID104891319
Molecular FormulaC11H21F3N4OS
Molecular Weight314.38 g/mol
Exact Mass314.14
IUPAC NameN'-hydroxy-2-[4-[2-(trifluoromethylsulfanyl)ethyl]piperazin-1-yl]butanimidamide
SMILESCCC(C(N)=NO)N1CCN(CCSC(F)(F)F)CC1
InChIInChI=1S/C11H21F3N4OS/c1-2-9(10(15)16-19)18-5-3-17(4-6-18)7-8-20-11(12,13)14/h9,19H,2-8H2,1H3,(H2,15,16)
InChIKeyOCWRIBIYPLWCHE-UHFFFAOYSA-N
XLogP1.38
TPSA65.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.38
LogP ≤ 51.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[4-[2-(trifluoromethylsulfanyl)ethyl]piperazin-1-yl]butanimidamide?
The IUPAC name of N'-hydroxy-2-[4-[2-(trifluoromethylsulfanyl)ethyl]piperazin-1-yl]butanimidamide (CID 104891319) is N'-hydroxy-2-[4-[2-(trifluoromethylsulfanyl)ethyl]piperazin-1-yl]butanimidamide.
What is the SMILES notation for N'-hydroxy-2-[4-[2-(trifluoromethylsulfanyl)ethyl]piperazin-1-yl]butanimidamide?
The canonical SMILES for N'-hydroxy-2-[4-[2-(trifluoromethylsulfanyl)ethyl]piperazin-1-yl]butanimidamide is CCC(C(N)=NO)N1CCN(CCSC(F)(F)F)CC1.
What is the InChIKey of N'-hydroxy-2-[4-[2-(trifluoromethylsulfanyl)ethyl]piperazin-1-yl]butanimidamide?
The InChIKey is OCWRIBIYPLWCHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21F3N4OS/c1-2-9(10(15)16-19)18-5-3-17(4-6-18)7-8-20-11(12,13)14/h9,19H,2-8H2,1H3,(H2,15,16).
What are the key properties of N'-hydroxy-2-[4-[2-(trifluoromethylsulfanyl)ethyl]piperazin-1-yl]butanimidamide?
N'-hydroxy-2-[4-[2-(trifluoromethylsulfanyl)ethyl]piperazin-1-yl]butanimidamide has a molecular weight of 314.38 g/mol, XLogP of 1.38, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-2-[4-[2-(trifluoromethylsulfanyl)ethyl]piperazin-1-yl]butanimidamide is sourced from PubChem (CID 104891319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).