1-[[3-(5-fluoro-3H-2,1-benzoxaborol-1-yl)phenyl]methyl]-4-methylpiperazine

C19H22BFN2O — CID 59008800

IUPAC1-[[3-(5-fluoro-3H-2,1-benzoxaborol-1-yl)phenyl]methyl]-4-methylpiperazine
SMILESCN1CCN(Cc2cccc(B3OCc4cc(F)ccc43)c2)CC1
InChIInChI=1S/C19H22BFN2O/c1-22-7-9-23(10-8-22)13-15-3-2-4-17(11-15)20-19-6-5-18(21)12-16(19)14-24-20/h2-6,11-12H,7-10,13-14H2,1H3
InChIKeyCNFPMNXVYKNDTE-UHFFFAOYSA-N
MW324.21 g/mol
LogP1.21
Rot. Bonds3

About 1-[[3-(5-fluoro-3H-2,1-benzoxaborol-1-yl)phenyl]methyl]-4-methylpiperazine

1-[[3-(5-fluoro-3H-2,1-benzoxaborol-1-yl)phenyl]methyl]-4-methylpiperazine (PubChem CID 59008800) has the molecular formula C19H22BFN2O and a molecular weight of 324.21 g/mol. Its IUPAC name is 1-[[3-(5-fluoro-3H-2,1-benzoxaborol-1-yl)phenyl]methyl]-4-methylpiperazine.

Molecular Properties

Compound Name1-[[3-(5-fluoro-3H-2,1-benzoxaborol-1-yl)phenyl]methyl]-4-methylpiperazine
PubChem CID59008800
Molecular FormulaC19H22BFN2O
Molecular Weight324.21 g/mol
Exact Mass324.18
IUPAC Name1-[[3-(5-fluoro-3H-2,1-benzoxaborol-1-yl)phenyl]methyl]-4-methylpiperazine
SMILESCN1CCN(Cc2cccc(B3OCc4cc(F)ccc43)c2)CC1
InChIInChI=1S/C19H22BFN2O/c1-22-7-9-23(10-8-22)13-15-3-2-4-17(11-15)20-19-6-5-18(21)12-16(19)14-24-20/h2-6,11-12H,7-10,13-14H2,1H3
InChIKeyCNFPMNXVYKNDTE-UHFFFAOYSA-N
XLogP1.21
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.21
LogP ≤ 51.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[[3-(5-fluoro-3H-2,1-benzoxaborol-1-yl)phenyl]methyl]-4-methylpiperazine?
The IUPAC name of 1-[[3-(5-fluoro-3H-2,1-benzoxaborol-1-yl)phenyl]methyl]-4-methylpiperazine (CID 59008800) is 1-[[3-(5-fluoro-3H-2,1-benzoxaborol-1-yl)phenyl]methyl]-4-methylpiperazine.
What is the SMILES notation for 1-[[3-(5-fluoro-3H-2,1-benzoxaborol-1-yl)phenyl]methyl]-4-methylpiperazine?
The canonical SMILES for 1-[[3-(5-fluoro-3H-2,1-benzoxaborol-1-yl)phenyl]methyl]-4-methylpiperazine is CN1CCN(Cc2cccc(B3OCc4cc(F)ccc43)c2)CC1.
What is the InChIKey of 1-[[3-(5-fluoro-3H-2,1-benzoxaborol-1-yl)phenyl]methyl]-4-methylpiperazine?
The InChIKey is CNFPMNXVYKNDTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22BFN2O/c1-22-7-9-23(10-8-22)13-15-3-2-4-17(11-15)20-19-6-5-18(21)12-16(19)14-24-20/h2-6,11-12H,7-10,13-14H2,1H3.
What are the key properties of 1-[[3-(5-fluoro-3H-2,1-benzoxaborol-1-yl)phenyl]methyl]-4-methylpiperazine?
1-[[3-(5-fluoro-3H-2,1-benzoxaborol-1-yl)phenyl]methyl]-4-methylpiperazine has a molecular weight of 324.21 g/mol, XLogP of 1.21, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-(5-fluoro-3H-2,1-benzoxaborol-1-yl)phenyl]methyl]-4-methylpiperazine is sourced from PubChem (CID 59008800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).