N'-hydroxy-2-[4-[2-(trifluoromethoxy)ethyl]piperazin-1-yl]ethanimidamide

C9H17F3N4O2 — CID 77100301

IUPACN'-hydroxy-2-[4-[2-(trifluoromethoxy)ethyl]piperazin-1-yl]ethanimidamide
SMILESNC(CN1CCN(CCOC(F)(F)F)CC1)=NO
InChIInChI=1S/C9H17F3N4O2/c10-9(11,12)18-6-5-15-1-3-16(4-2-15)7-8(13)14-17/h17H,1-7H2,(H2,13,14)
InChIKeyVSXUCFRCNUJPJT-UHFFFAOYSA-N
MW270.25 g/mol
LogP-0.11
Rot. Bonds5

About N'-hydroxy-2-[4-[2-(trifluoromethoxy)ethyl]piperazin-1-yl]ethanimidamide

N'-hydroxy-2-[4-[2-(trifluoromethoxy)ethyl]piperazin-1-yl]ethanimidamide (PubChem CID 77100301) has the molecular formula C9H17F3N4O2 and a molecular weight of 270.25 g/mol. Its IUPAC name is N'-hydroxy-2-[4-[2-(trifluoromethoxy)ethyl]piperazin-1-yl]ethanimidamide.

Molecular Properties

Compound NameN'-hydroxy-2-[4-[2-(trifluoromethoxy)ethyl]piperazin-1-yl]ethanimidamide
PubChem CID77100301
Molecular FormulaC9H17F3N4O2
Molecular Weight270.25 g/mol
Exact Mass270.13
IUPAC NameN'-hydroxy-2-[4-[2-(trifluoromethoxy)ethyl]piperazin-1-yl]ethanimidamide
SMILESNC(CN1CCN(CCOC(F)(F)F)CC1)=NO
InChIInChI=1S/C9H17F3N4O2/c10-9(11,12)18-6-5-15-1-3-16(4-2-15)7-8(13)14-17/h17H,1-7H2,(H2,13,14)
InChIKeyVSXUCFRCNUJPJT-UHFFFAOYSA-N
XLogP-0.11
TPSA74.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.25
LogP ≤ 5-0.11
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-(trifluoromethoxy)ethyl]piperazin-1-yl]ethanimidamide?
The IUPAC name of N'-hydroxy-2-[4-[2-(trifluoromethoxy)ethyl]piperazin-1-yl]ethanimidamide (CID 77100301) is N'-hydroxy-2-[4-[2-(trifluoromethoxy)ethyl]piperazin-1-yl]ethanimidamide.
What is the SMILES notation for N'-hydroxy-2-[4-[2-(trifluoromethoxy)ethyl]piperazin-1-yl]ethanimidamide?
The canonical SMILES for N'-hydroxy-2-[4-[2-(trifluoromethoxy)ethyl]piperazin-1-yl]ethanimidamide is NC(CN1CCN(CCOC(F)(F)F)CC1)=NO.
What is the InChIKey of N'-hydroxy-2-[4-[2-(trifluoromethoxy)ethyl]piperazin-1-yl]ethanimidamide?
The InChIKey is VSXUCFRCNUJPJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17F3N4O2/c10-9(11,12)18-6-5-15-1-3-16(4-2-15)7-8(13)14-17/h17H,1-7H2,(H2,13,14).
What are the key properties of N'-hydroxy-2-[4-[2-(trifluoromethoxy)ethyl]piperazin-1-yl]ethanimidamide?
N'-hydroxy-2-[4-[2-(trifluoromethoxy)ethyl]piperazin-1-yl]ethanimidamide has a molecular weight of 270.25 g/mol, XLogP of -0.11, 5 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-(trifluoromethoxy)ethyl]piperazin-1-yl]ethanimidamide is sourced from PubChem (CID 77100301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).