N'-hydroxy-2-[4-(3,3,3-trifluoropropanoyl)piperazin-1-yl]butanimidamide

C11H19F3N4O2 — CID 77012790

IUPACN'-hydroxy-2-[4-(3,3,3-trifluoropropanoyl)piperazin-1-yl]butanimidamide
SMILESCCC(C(N)=NO)N1CCN(C(=O)CC(F)(F)F)CC1
InChIInChI=1S/C11H19F3N4O2/c1-2-8(10(15)16-20)17-3-5-18(6-4-17)9(19)7-11(12,13)14/h8,20H,2-7H2,1H3,(H2,15,16)
InChIKeyBMLSKXPOYQEASF-UHFFFAOYSA-N
MW296.29 g/mol
LogP0.61
Rot. Bonds4

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

N'-hydroxy-2-[4-(3,3,3-trifluoropropanoyl)piperazin-1-yl]butanimidamide (PubChem CID 77012790) has the molecular formula C11H19F3N4O2 and a molecular weight of 296.29 g/mol. Its IUPAC name is N'-hydroxy-2-[4-(3,3,3-trifluoropropanoyl)piperazin-1-yl]butanimidamide.

Molecular Properties

Compound NameN'-hydroxy-2-[4-(3,3,3-trifluoropropanoyl)piperazin-1-yl]butanimidamide
PubChem CID77012790
Molecular FormulaC11H19F3N4O2
Molecular Weight296.29 g/mol
Exact Mass296.15
IUPAC NameN'-hydroxy-2-[4-(3,3,3-trifluoropropanoyl)piperazin-1-yl]butanimidamide
SMILESCCC(C(N)=NO)N1CCN(C(=O)CC(F)(F)F)CC1
InChIInChI=1S/C11H19F3N4O2/c1-2-8(10(15)16-20)17-3-5-18(6-4-17)9(19)7-11(12,13)14/h8,20H,2-7H2,1H3,(H2,15,16)
InChIKeyBMLSKXPOYQEASF-UHFFFAOYSA-N
XLogP0.61
TPSA82.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.29
LogP ≤ 50.61
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-[4-(3,3,3-trifluoropropanoyl)piperazin-1-yl]butanimidamide?
The IUPAC name of N'-hydroxy-2-[4-(3,3,3-trifluoropropanoyl)piperazin-1-yl]butanimidamide (CID 77012790) is N'-hydroxy-2-[4-(3,3,3-trifluoropropanoyl)piperazin-1-yl]butanimidamide.
What is the SMILES notation for N'-hydroxy-2-[4-(3,3,3-trifluoropropanoyl)piperazin-1-yl]butanimidamide?
The canonical SMILES for N'-hydroxy-2-[4-(3,3,3-trifluoropropanoyl)piperazin-1-yl]butanimidamide is CCC(C(N)=NO)N1CCN(C(=O)CC(F)(F)F)CC1.
What is the InChIKey of N'-hydroxy-2-[4-(3,3,3-trifluoropropanoyl)piperazin-1-yl]butanimidamide?
The InChIKey is BMLSKXPOYQEASF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19F3N4O2/c1-2-8(10(15)16-20)17-3-5-18(6-4-17)9(19)7-11(12,13)14/h8,20H,2-7H2,1H3,(H2,15,16).
What are the key properties of N'-hydroxy-2-[4-(3,3,3-trifluoropropanoyl)piperazin-1-yl]butanimidamide?
N'-hydroxy-2-[4-(3,3,3-trifluoropropanoyl)piperazin-1-yl]butanimidamide has a molecular weight of 296.29 g/mol, XLogP of 0.61, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-2-[4-(3,3,3-trifluoropropanoyl)piperazin-1-yl]butanimidamide is sourced from PubChem (CID 77012790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).