2-fluoro-4-methyl-6-[(E)-piperazin-1-yliminomethyl]phenol

C12H16FN3O — CID 163230428

IUPAC2-fluoro-4-methyl-6-[(E)-piperazin-1-yliminomethyl]phenol
SMILESCc1cc(F)c(O)c(/C=N/N2CCNCC2)c1
InChIInChI=1S/C12H16FN3O/c1-9-6-10(12(17)11(13)7-9)8-15-16-4-2-14-3-5-16/h6-8,14,17H,2-5H2,1H3/b15-8+
InChIKeyFKFFUSVMMJXOOI-OVCLIPMQSA-N
MW237.28 g/mol
LogP1.08
Rot. Bonds2

About 2-fluoro-4-methyl-6-[(E)-piperazin-1-yliminomethyl]phenol

2-fluoro-4-methyl-6-[(E)-piperazin-1-yliminomethyl]phenol (PubChem CID 163230428) has the molecular formula C12H16FN3O and a molecular weight of 237.28 g/mol. Its IUPAC name is 2-fluoro-4-methyl-6-[(E)-piperazin-1-yliminomethyl]phenol.

Molecular Properties

Compound Name2-fluoro-4-methyl-6-[(E)-piperazin-1-yliminomethyl]phenol
PubChem CID163230428
Molecular FormulaC12H16FN3O
Molecular Weight237.28 g/mol
Exact Mass237.13
IUPAC Name2-fluoro-4-methyl-6-[(E)-piperazin-1-yliminomethyl]phenol
SMILESCc1cc(F)c(O)c(/C=N/N2CCNCC2)c1
InChIInChI=1S/C12H16FN3O/c1-9-6-10(12(17)11(13)7-9)8-15-16-4-2-14-3-5-16/h6-8,14,17H,2-5H2,1H3/b15-8+
InChIKeyFKFFUSVMMJXOOI-OVCLIPMQSA-N
XLogP1.08
TPSA47.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.28
LogP ≤ 51.08
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-4-methyl-6-[(E)-piperazin-1-yliminomethyl]phenol?
The IUPAC name of 2-fluoro-4-methyl-6-[(E)-piperazin-1-yliminomethyl]phenol (CID 163230428) is 2-fluoro-4-methyl-6-[(E)-piperazin-1-yliminomethyl]phenol.
What is the SMILES notation for 2-fluoro-4-methyl-6-[(E)-piperazin-1-yliminomethyl]phenol?
The canonical SMILES for 2-fluoro-4-methyl-6-[(E)-piperazin-1-yliminomethyl]phenol is Cc1cc(F)c(O)c(/C=N/N2CCNCC2)c1.
What is the InChIKey of 2-fluoro-4-methyl-6-[(E)-piperazin-1-yliminomethyl]phenol?
The InChIKey is FKFFUSVMMJXOOI-OVCLIPMQSA-N. The full InChI is InChI=1S/C12H16FN3O/c1-9-6-10(12(17)11(13)7-9)8-15-16-4-2-14-3-5-16/h6-8,14,17H,2-5H2,1H3/b15-8+.
What are the key properties of 2-fluoro-4-methyl-6-[(E)-piperazin-1-yliminomethyl]phenol?
2-fluoro-4-methyl-6-[(E)-piperazin-1-yliminomethyl]phenol has a molecular weight of 237.28 g/mol, XLogP of 1.08, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-methyl-6-[(E)-piperazin-1-yliminomethyl]phenol is sourced from PubChem (CID 163230428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).