2-fluoro-6-[(E)-piperazin-1-yliminomethyl]-4-propan-2-ylphenol

C14H20FN3O — CID 170687930

IUPAC2-fluoro-6-[(E)-piperazin-1-yliminomethyl]-4-propan-2-ylphenol
SMILESCC(C)c1cc(F)c(O)c(/C=N/N2CCNCC2)c1
InChIInChI=1S/C14H20FN3O/c1-10(2)11-7-12(14(19)13(15)8-11)9-17-18-5-3-16-4-6-18/h7-10,16,19H,3-6H2,1-2H3/b17-9+
InChIKeyUYEHPRMQICNSJI-RQZCQDPDSA-N
MW265.33 g/mol
LogP1.89
Rot. Bonds3

About 2-fluoro-6-[(E)-piperazin-1-yliminomethyl]-4-propan-2-ylphenol

2-fluoro-6-[(E)-piperazin-1-yliminomethyl]-4-propan-2-ylphenol (PubChem CID 170687930) has the molecular formula C14H20FN3O and a molecular weight of 265.33 g/mol. Its IUPAC name is 2-fluoro-6-[(E)-piperazin-1-yliminomethyl]-4-propan-2-ylphenol.

Molecular Properties

Compound Name2-fluoro-6-[(E)-piperazin-1-yliminomethyl]-4-propan-2-ylphenol
PubChem CID170687930
Molecular FormulaC14H20FN3O
Molecular Weight265.33 g/mol
Exact Mass265.16
IUPAC Name2-fluoro-6-[(E)-piperazin-1-yliminomethyl]-4-propan-2-ylphenol
SMILESCC(C)c1cc(F)c(O)c(/C=N/N2CCNCC2)c1
InChIInChI=1S/C14H20FN3O/c1-10(2)11-7-12(14(19)13(15)8-11)9-17-18-5-3-16-4-6-18/h7-10,16,19H,3-6H2,1-2H3/b17-9+
InChIKeyUYEHPRMQICNSJI-RQZCQDPDSA-N
XLogP1.89
TPSA47.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.33
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-6-[(E)-piperazin-1-yliminomethyl]-4-propan-2-ylphenol?
The IUPAC name of 2-fluoro-6-[(E)-piperazin-1-yliminomethyl]-4-propan-2-ylphenol (CID 170687930) is 2-fluoro-6-[(E)-piperazin-1-yliminomethyl]-4-propan-2-ylphenol.
What is the SMILES notation for 2-fluoro-6-[(E)-piperazin-1-yliminomethyl]-4-propan-2-ylphenol?
The canonical SMILES for 2-fluoro-6-[(E)-piperazin-1-yliminomethyl]-4-propan-2-ylphenol is CC(C)c1cc(F)c(O)c(/C=N/N2CCNCC2)c1.
What is the InChIKey of 2-fluoro-6-[(E)-piperazin-1-yliminomethyl]-4-propan-2-ylphenol?
The InChIKey is UYEHPRMQICNSJI-RQZCQDPDSA-N. The full InChI is InChI=1S/C14H20FN3O/c1-10(2)11-7-12(14(19)13(15)8-11)9-17-18-5-3-16-4-6-18/h7-10,16,19H,3-6H2,1-2H3/b17-9+.
What are the key properties of 2-fluoro-6-[(E)-piperazin-1-yliminomethyl]-4-propan-2-ylphenol?
2-fluoro-6-[(E)-piperazin-1-yliminomethyl]-4-propan-2-ylphenol has a molecular weight of 265.33 g/mol, XLogP of 1.89, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-6-[(E)-piperazin-1-yliminomethyl]-4-propan-2-ylphenol is sourced from PubChem (CID 170687930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).