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

C11H21F3N4O — CID 77047225

IUPACN'-hydroxy-2-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]butanimidamide
SMILESCCC(C(N)=NO)N1CCN(CCC(F)(F)F)CC1
InChIInChI=1S/C11H21F3N4O/c1-2-9(10(15)16-19)18-7-5-17(6-8-18)4-3-11(12,13)14/h9,19H,2-8H2,1H3,(H2,15,16)
InChIKeyJCFQFWCTIBONCB-UHFFFAOYSA-N
MW282.31 g/mol
LogP1.08
Rot. Bonds5

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

N'-hydroxy-2-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]butanimidamide (PubChem CID 77047225) has the molecular formula C11H21F3N4O and a molecular weight of 282.31 g/mol. Its IUPAC name is N'-hydroxy-2-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]butanimidamide.

Molecular Properties

Compound NameN'-hydroxy-2-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]butanimidamide
PubChem CID77047225
Molecular FormulaC11H21F3N4O
Molecular Weight282.31 g/mol
Exact Mass282.17
IUPAC NameN'-hydroxy-2-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]butanimidamide
SMILESCCC(C(N)=NO)N1CCN(CCC(F)(F)F)CC1
InChIInChI=1S/C11H21F3N4O/c1-2-9(10(15)16-19)18-7-5-17(6-8-18)4-3-11(12,13)14/h9,19H,2-8H2,1H3,(H2,15,16)
InChIKeyJCFQFWCTIBONCB-UHFFFAOYSA-N
XLogP1.08
TPSA65.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.31
LogP ≤ 51.08
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-trifluoropropyl)piperazin-1-yl]butanimidamide?
The IUPAC name of N'-hydroxy-2-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]butanimidamide (CID 77047225) is N'-hydroxy-2-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]butanimidamide.
What is the SMILES notation for N'-hydroxy-2-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]butanimidamide?
The canonical SMILES for N'-hydroxy-2-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]butanimidamide is CCC(C(N)=NO)N1CCN(CCC(F)(F)F)CC1.
What is the InChIKey of N'-hydroxy-2-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]butanimidamide?
The InChIKey is JCFQFWCTIBONCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21F3N4O/c1-2-9(10(15)16-19)18-7-5-17(6-8-18)4-3-11(12,13)14/h9,19H,2-8H2,1H3,(H2,15,16).
What are the key properties of N'-hydroxy-2-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]butanimidamide?
N'-hydroxy-2-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]butanimidamide has a molecular weight of 282.31 g/mol, XLogP of 1.08, 5 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-trifluoropropyl)piperazin-1-yl]butanimidamide is sourced from PubChem (CID 77047225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).