4-fluoro-2-(2-piperazin-1-ylethyliminomethyl)phenol

C13H18FN3O — CID 135908091

IUPAC4-fluoro-2-(2-piperazin-1-ylethyliminomethyl)phenol
SMILESOc1ccc(F)cc1/C=N/CCN1CCNCC1
InChIInChI=1S/C13H18FN3O/c14-12-1-2-13(18)11(9-12)10-16-5-8-17-6-3-15-4-7-17/h1-2,9-10,15,18H,3-8H2/b16-10+
InChIKeyLUFCZEHQTVZBNB-MHWRWJLKSA-N
MW251.30 g/mol
LogP0.86
Rot. Bonds4

About 4-fluoro-2-(2-piperazin-1-ylethyliminomethyl)phenol

4-fluoro-2-(2-piperazin-1-ylethyliminomethyl)phenol (PubChem CID 135908091) has the molecular formula C13H18FN3O and a molecular weight of 251.30 g/mol. Its IUPAC name is 4-fluoro-2-(2-piperazin-1-ylethyliminomethyl)phenol.

Molecular Properties

Compound Name4-fluoro-2-(2-piperazin-1-ylethyliminomethyl)phenol
PubChem CID135908091
Molecular FormulaC13H18FN3O
Molecular Weight251.30 g/mol
Exact Mass251.14
IUPAC Name4-fluoro-2-(2-piperazin-1-ylethyliminomethyl)phenol
SMILESOc1ccc(F)cc1/C=N/CCN1CCNCC1
InChIInChI=1S/C13H18FN3O/c14-12-1-2-13(18)11(9-12)10-16-5-8-17-6-3-15-4-7-17/h1-2,9-10,15,18H,3-8H2/b16-10+
InChIKeyLUFCZEHQTVZBNB-MHWRWJLKSA-N
XLogP0.86
TPSA47.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.30
LogP ≤ 50.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2-(2-piperazin-1-ylethyliminomethyl)phenol?
The IUPAC name of 4-fluoro-2-(2-piperazin-1-ylethyliminomethyl)phenol (CID 135908091) is 4-fluoro-2-(2-piperazin-1-ylethyliminomethyl)phenol.
What is the SMILES notation for 4-fluoro-2-(2-piperazin-1-ylethyliminomethyl)phenol?
The canonical SMILES for 4-fluoro-2-(2-piperazin-1-ylethyliminomethyl)phenol is Oc1ccc(F)cc1/C=N/CCN1CCNCC1.
What is the InChIKey of 4-fluoro-2-(2-piperazin-1-ylethyliminomethyl)phenol?
The InChIKey is LUFCZEHQTVZBNB-MHWRWJLKSA-N. The full InChI is InChI=1S/C13H18FN3O/c14-12-1-2-13(18)11(9-12)10-16-5-8-17-6-3-15-4-7-17/h1-2,9-10,15,18H,3-8H2/b16-10+.
What are the key properties of 4-fluoro-2-(2-piperazin-1-ylethyliminomethyl)phenol?
4-fluoro-2-(2-piperazin-1-ylethyliminomethyl)phenol has a molecular weight of 251.30 g/mol, XLogP of 0.86, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2-(2-piperazin-1-ylethyliminomethyl)phenol is sourced from PubChem (CID 135908091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).