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

C12H23F3N4O — CID 77047230

IUPACN'-hydroxy-2-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]pentanimidamide
SMILESCCCC(C(N)=NO)N1CCN(CCC(F)(F)F)CC1
InChIInChI=1S/C12H23F3N4O/c1-2-3-10(11(16)17-20)19-8-6-18(7-9-19)5-4-12(13,14)15/h10,20H,2-9H2,1H3,(H2,16,17)
InChIKeyIXHYTJICBSAAPY-UHFFFAOYSA-N
MW296.34 g/mol
LogP1.47
Rot. Bonds6

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

N'-hydroxy-2-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]pentanimidamide (PubChem CID 77047230) has the molecular formula C12H23F3N4O and a molecular weight of 296.34 g/mol. Its IUPAC name is N'-hydroxy-2-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]pentanimidamide.

Molecular Properties

Compound NameN'-hydroxy-2-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]pentanimidamide
PubChem CID77047230
Molecular FormulaC12H23F3N4O
Molecular Weight296.34 g/mol
Exact Mass296.18
IUPAC NameN'-hydroxy-2-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]pentanimidamide
SMILESCCCC(C(N)=NO)N1CCN(CCC(F)(F)F)CC1
InChIInChI=1S/C12H23F3N4O/c1-2-3-10(11(16)17-20)19-8-6-18(7-9-19)5-4-12(13,14)15/h10,20H,2-9H2,1H3,(H2,16,17)
InChIKeyIXHYTJICBSAAPY-UHFFFAOYSA-N
XLogP1.47
TPSA65.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.34
LogP ≤ 51.47
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]pentanimidamide?
The IUPAC name of N'-hydroxy-2-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]pentanimidamide (CID 77047230) is N'-hydroxy-2-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]pentanimidamide.
What is the SMILES notation for N'-hydroxy-2-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]pentanimidamide?
The canonical SMILES for N'-hydroxy-2-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]pentanimidamide is CCCC(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]pentanimidamide?
The InChIKey is IXHYTJICBSAAPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23F3N4O/c1-2-3-10(11(16)17-20)19-8-6-18(7-9-19)5-4-12(13,14)15/h10,20H,2-9H2,1H3,(H2,16,17).
What are the key properties of N'-hydroxy-2-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]pentanimidamide?
N'-hydroxy-2-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]pentanimidamide has a molecular weight of 296.34 g/mol, XLogP of 1.47, 6 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]pentanimidamide is sourced from PubChem (CID 77047230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).