2-fluoro-4-methyl-6-[(E)-(4-methylpiperazin-1-yl)iminomethyl]phenol

C13H18FN3O — CID 163230405

IUPAC2-fluoro-4-methyl-6-[(E)-(4-methylpiperazin-1-yl)iminomethyl]phenol
SMILESCc1cc(F)c(O)c(/C=N/N2CCN(C)CC2)c1
InChIInChI=1S/C13H18FN3O/c1-10-7-11(13(18)12(14)8-10)9-15-17-5-3-16(2)4-6-17/h7-9,18H,3-6H2,1-2H3/b15-9+
InChIKeyRHISDXQVMYWXSE-OQLLNIDSSA-N
MW251.31 g/mol
LogP1.42
Rot. Bonds2

About 2-fluoro-4-methyl-6-[(E)-(4-methylpiperazin-1-yl)iminomethyl]phenol

2-fluoro-4-methyl-6-[(E)-(4-methylpiperazin-1-yl)iminomethyl]phenol (PubChem CID 163230405) has the molecular formula C13H18FN3O and a molecular weight of 251.31 g/mol. Its IUPAC name is 2-fluoro-4-methyl-6-[(E)-(4-methylpiperazin-1-yl)iminomethyl]phenol.

Molecular Properties

Compound Name2-fluoro-4-methyl-6-[(E)-(4-methylpiperazin-1-yl)iminomethyl]phenol
PubChem CID163230405
Molecular FormulaC13H18FN3O
Molecular Weight251.31 g/mol
Exact Mass251.14
IUPAC Name2-fluoro-4-methyl-6-[(E)-(4-methylpiperazin-1-yl)iminomethyl]phenol
SMILESCc1cc(F)c(O)c(/C=N/N2CCN(C)CC2)c1
InChIInChI=1S/C13H18FN3O/c1-10-7-11(13(18)12(14)8-10)9-15-17-5-3-16(2)4-6-17/h7-9,18H,3-6H2,1-2H3/b15-9+
InChIKeyRHISDXQVMYWXSE-OQLLNIDSSA-N
XLogP1.42
TPSA39.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.31
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'hzone_pipzn(79)', '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)-(4-methylpiperazin-1-yl)iminomethyl]phenol?
The IUPAC name of 2-fluoro-4-methyl-6-[(E)-(4-methylpiperazin-1-yl)iminomethyl]phenol (CID 163230405) is 2-fluoro-4-methyl-6-[(E)-(4-methylpiperazin-1-yl)iminomethyl]phenol.
What is the SMILES notation for 2-fluoro-4-methyl-6-[(E)-(4-methylpiperazin-1-yl)iminomethyl]phenol?
The canonical SMILES for 2-fluoro-4-methyl-6-[(E)-(4-methylpiperazin-1-yl)iminomethyl]phenol is Cc1cc(F)c(O)c(/C=N/N2CCN(C)CC2)c1.
What is the InChIKey of 2-fluoro-4-methyl-6-[(E)-(4-methylpiperazin-1-yl)iminomethyl]phenol?
The InChIKey is RHISDXQVMYWXSE-OQLLNIDSSA-N. The full InChI is InChI=1S/C13H18FN3O/c1-10-7-11(13(18)12(14)8-10)9-15-17-5-3-16(2)4-6-17/h7-9,18H,3-6H2,1-2H3/b15-9+.
What are the key properties of 2-fluoro-4-methyl-6-[(E)-(4-methylpiperazin-1-yl)iminomethyl]phenol?
2-fluoro-4-methyl-6-[(E)-(4-methylpiperazin-1-yl)iminomethyl]phenol has a molecular weight of 251.31 g/mol, XLogP of 1.42, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-methyl-6-[(E)-(4-methylpiperazin-1-yl)iminomethyl]phenol is sourced from PubChem (CID 163230405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).