[3-[(4-ethyl-3-methylpiperazin-1-yl)methyl]-5-fluorophenyl]boronic acid

C14H22BFN2O2 — CID 79710898

IUPAC[3-[(4-ethyl-3-methylpiperazin-1-yl)methyl]-5-fluorophenyl]boronic acid
SMILESCCN1CCN(Cc2cc(F)cc(B(O)O)c2)CC1C
InChIInChI=1S/C14H22BFN2O2/c1-3-18-5-4-17(9-11(18)2)10-12-6-13(15(19)20)8-14(16)7-12/h6-8,11,19-20H,3-5,9-10H2,1-2H3
InChIKeyXAPQICYWOBZYSB-UHFFFAOYSA-N
MW280.15 g/mol
LogP0.03
Rot. Bonds4

About [3-[(4-ethyl-3-methylpiperazin-1-yl)methyl]-5-fluorophenyl]boronic acid

[3-[(4-ethyl-3-methylpiperazin-1-yl)methyl]-5-fluorophenyl]boronic acid (PubChem CID 79710898) has the molecular formula C14H22BFN2O2 and a molecular weight of 280.15 g/mol. Its IUPAC name is [3-[(4-ethyl-3-methylpiperazin-1-yl)methyl]-5-fluorophenyl]boronic acid.

Molecular Properties

Compound Name[3-[(4-ethyl-3-methylpiperazin-1-yl)methyl]-5-fluorophenyl]boronic acid
PubChem CID79710898
Molecular FormulaC14H22BFN2O2
Molecular Weight280.15 g/mol
Exact Mass280.18
IUPAC Name[3-[(4-ethyl-3-methylpiperazin-1-yl)methyl]-5-fluorophenyl]boronic acid
SMILESCCN1CCN(Cc2cc(F)cc(B(O)O)c2)CC1C
InChIInChI=1S/C14H22BFN2O2/c1-3-18-5-4-17(9-11(18)2)10-12-6-13(15(19)20)8-14(16)7-12/h6-8,11,19-20H,3-5,9-10H2,1-2H3
InChIKeyXAPQICYWOBZYSB-UHFFFAOYSA-N
XLogP0.03
TPSA46.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.15
LogP ≤ 50.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[(4-ethyl-3-methylpiperazin-1-yl)methyl]-5-fluoroaniline
CID 112646168
4-[(4-ethyl-3-methylpiperazin-1-yl)methyl]-2,6-difluorophenol
CID 82979964
[4-[(4-ethyl-3-methylpiperazin-1-yl)methyl]-3-fluorophenyl]boronic acid
CID 63635022
[3-fluoro-5-[(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methyl]phenyl]boronic acid
CID 79700698
[3-fluoro-5-[(2-methylpiperidin-1-yl)methyl]phenyl]boronic acid
CID 79710639
[3-fluoro-5-[(3-methoxy-4-methylpiperidin-1-yl)methyl]phenyl]boronic acid
CID 102966004
[5-[(4-ethyl-3-methylpiperazin-1-yl)methyl]-2-methoxyphenyl]boronic acid
CID 63635021
[3-[(2,6-dimethylpiperidin-1-yl)methyl]-5-fluorophenyl]boronic acid
CID 79709750
[3-fluoro-5-[(2,3,5-trimethylpiperidin-1-yl)methyl]phenyl]boronic acid
CID 114596163
1-ethyl-2-methyl-4-(pyridin-3-ylmethyl)piperazine
CID 150931235
2-[(4-ethyl-3-methylpiperazin-1-yl)methyl]-5-fluorobenzoic acid
CID 63619708
4-[(4-ethyl-3-methylpiperazin-1-yl)methyl]benzoic acid
CID 63609405

Frequently Asked Questions

What is the IUPAC name of [3-[(4-ethyl-3-methylpiperazin-1-yl)methyl]-5-fluorophenyl]boronic acid?
The IUPAC name of [3-[(4-ethyl-3-methylpiperazin-1-yl)methyl]-5-fluorophenyl]boronic acid (CID 79710898) is [3-[(4-ethyl-3-methylpiperazin-1-yl)methyl]-5-fluorophenyl]boronic acid.
What is the SMILES notation for [3-[(4-ethyl-3-methylpiperazin-1-yl)methyl]-5-fluorophenyl]boronic acid?
The canonical SMILES for [3-[(4-ethyl-3-methylpiperazin-1-yl)methyl]-5-fluorophenyl]boronic acid is CCN1CCN(Cc2cc(F)cc(B(O)O)c2)CC1C.
What is the InChIKey of [3-[(4-ethyl-3-methylpiperazin-1-yl)methyl]-5-fluorophenyl]boronic acid?
The InChIKey is XAPQICYWOBZYSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22BFN2O2/c1-3-18-5-4-17(9-11(18)2)10-12-6-13(15(19)20)8-14(16)7-12/h6-8,11,19-20H,3-5,9-10H2,1-2H3.
What are the key properties of [3-[(4-ethyl-3-methylpiperazin-1-yl)methyl]-5-fluorophenyl]boronic acid?
[3-[(4-ethyl-3-methylpiperazin-1-yl)methyl]-5-fluorophenyl]boronic acid has a molecular weight of 280.15 g/mol, XLogP of 0.03, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(4-ethyl-3-methylpiperazin-1-yl)methyl]-5-fluorophenyl]boronic acid is sourced from PubChem (CID 79710898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).