[3-fluoro-5-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]boronic acid

C13H20BFN2O3 — CID 82892471

IUPAC[3-fluoro-5-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]boronic acid
SMILESCN1CCN(CCOc2cc(F)cc(B(O)O)c2)CC1
InChIInChI=1S/C13H20BFN2O3/c1-16-2-4-17(5-3-16)6-7-20-13-9-11(14(18)19)8-12(15)10-13/h8-10,18-19H,2-7H2,1H3
InChIKeyMXAYGIBVUZDEFY-UHFFFAOYSA-N
MW282.12 g/mol
LogP-0.87
Rot. Bonds5

About [3-fluoro-5-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]boronic acid

[3-fluoro-5-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]boronic acid (PubChem CID 82892471) has the molecular formula C13H20BFN2O3 and a molecular weight of 282.12 g/mol. Its IUPAC name is [3-fluoro-5-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]boronic acid.

Molecular Properties

Compound Name[3-fluoro-5-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]boronic acid
PubChem CID82892471
Molecular FormulaC13H20BFN2O3
Molecular Weight282.12 g/mol
Exact Mass282.16
IUPAC Name[3-fluoro-5-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]boronic acid
SMILESCN1CCN(CCOc2cc(F)cc(B(O)O)c2)CC1
InChIInChI=1S/C13H20BFN2O3/c1-16-2-4-17(5-3-16)6-7-20-13-9-11(14(18)19)8-12(15)10-13/h8-10,18-19H,2-7H2,1H3
InChIKeyMXAYGIBVUZDEFY-UHFFFAOYSA-N
XLogP-0.87
TPSA56.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.12
LogP ≤ 5-0.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 [3-fluoro-5-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]boronic acid?
The IUPAC name of [3-fluoro-5-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]boronic acid (CID 82892471) is [3-fluoro-5-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]boronic acid.
What is the SMILES notation for [3-fluoro-5-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]boronic acid?
The canonical SMILES for [3-fluoro-5-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]boronic acid is CN1CCN(CCOc2cc(F)cc(B(O)O)c2)CC1.
What is the InChIKey of [3-fluoro-5-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]boronic acid?
The InChIKey is MXAYGIBVUZDEFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BFN2O3/c1-16-2-4-17(5-3-16)6-7-20-13-9-11(14(18)19)8-12(15)10-13/h8-10,18-19H,2-7H2,1H3.
What are the key properties of [3-fluoro-5-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]boronic acid?
[3-fluoro-5-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]boronic acid has a molecular weight of 282.12 g/mol, XLogP of -0.87, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-fluoro-5-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]boronic acid is sourced from PubChem (CID 82892471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).