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

C14H22BFN2O2 — CID 63635022

IUPAC[4-[(4-ethyl-3-methylpiperazin-1-yl)methyl]-3-fluorophenyl]boronic acid
SMILESCCN1CCN(Cc2ccc(B(O)O)cc2F)CC1C
InChIInChI=1S/C14H22BFN2O2/c1-3-18-7-6-17(9-11(18)2)10-12-4-5-13(15(19)20)8-14(12)16/h4-5,8,11,19-20H,3,6-7,9-10H2,1-2H3
InChIKeyVQMZMERDKAZORH-UHFFFAOYSA-N
MW280.15 g/mol
LogP0.03
Rot. Bonds4

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

[4-[(4-ethyl-3-methylpiperazin-1-yl)methyl]-3-fluorophenyl]boronic acid (PubChem CID 63635022) has the molecular formula C14H22BFN2O2 and a molecular weight of 280.15 g/mol. Its IUPAC name is [4-[(4-ethyl-3-methylpiperazin-1-yl)methyl]-3-fluorophenyl]boronic acid.

Molecular Properties

Compound Name[4-[(4-ethyl-3-methylpiperazin-1-yl)methyl]-3-fluorophenyl]boronic acid
PubChem CID63635022
Molecular FormulaC14H22BFN2O2
Molecular Weight280.15 g/mol
Exact Mass280.18
IUPAC Name[4-[(4-ethyl-3-methylpiperazin-1-yl)methyl]-3-fluorophenyl]boronic acid
SMILESCCN1CCN(Cc2ccc(B(O)O)cc2F)CC1C
InChIInChI=1S/C14H22BFN2O2/c1-3-18-7-6-17(9-11(18)2)10-12-4-5-13(15(19)20)8-14(12)16/h4-5,8,11,19-20H,3,6-7,9-10H2,1-2H3
InChIKeyVQMZMERDKAZORH-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-fluorophenyl]boronic acid
CID 79710898
[4-[[3-(diethylamino)pyrrolidin-1-yl]methyl]-3-fluorophenyl]boronic acid
CID 63164778
[3-fluoro-4-[(2-methylpyrrolidin-1-yl)methyl]phenyl]boronic acid
CID 54970567
2-[(4-ethyl-3-methylpiperazin-1-yl)methyl]-5-fluorobenzoic acid
CID 63619708
4-[(4-ethyl-3-methylpiperazin-1-yl)methyl]-2,6-difluorophenol
CID 82979964
4-bromo-2-[(4-ethyl-3-methylpiperazin-1-yl)methyl]phenol
CID 82980898
[4-(2-azabicyclo[2.2.1]heptan-2-ylmethyl)-3-fluorophenyl]boronic acid
CID 54980588
[5-[(4-ethyl-3-methylpiperazin-1-yl)methyl]-2-methoxyphenyl]boronic acid
CID 63635021
[4-(8-azaspiro[4.5]decan-8-ylmethyl)-3-fluorophenyl]boronic acid
CID 63158975
3-fluoro-4-[[(3S)-4-[(2S)-2-hydroxypropyl]-3-methylpiperazin-1-yl]methyl]benzonitrile
CID 100838927
3-[(4-ethyl-3-methylpiperazin-1-yl)methyl]-2-fluorobenzenecarbothioamide
CID 107115581
4-[(3,4-dimethylpiperazin-1-yl)methyl]-3-fluorobenzoic acid
CID 63619867

Frequently Asked Questions

What is the IUPAC name of [4-[(4-ethyl-3-methylpiperazin-1-yl)methyl]-3-fluorophenyl]boronic acid?
The IUPAC name of [4-[(4-ethyl-3-methylpiperazin-1-yl)methyl]-3-fluorophenyl]boronic acid (CID 63635022) is [4-[(4-ethyl-3-methylpiperazin-1-yl)methyl]-3-fluorophenyl]boronic acid.
What is the SMILES notation for [4-[(4-ethyl-3-methylpiperazin-1-yl)methyl]-3-fluorophenyl]boronic acid?
The canonical SMILES for [4-[(4-ethyl-3-methylpiperazin-1-yl)methyl]-3-fluorophenyl]boronic acid is CCN1CCN(Cc2ccc(B(O)O)cc2F)CC1C.
What is the InChIKey of [4-[(4-ethyl-3-methylpiperazin-1-yl)methyl]-3-fluorophenyl]boronic acid?
The InChIKey is VQMZMERDKAZORH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22BFN2O2/c1-3-18-7-6-17(9-11(18)2)10-12-4-5-13(15(19)20)8-14(12)16/h4-5,8,11,19-20H,3,6-7,9-10H2,1-2H3.
What are the key properties of [4-[(4-ethyl-3-methylpiperazin-1-yl)methyl]-3-fluorophenyl]boronic acid?
[4-[(4-ethyl-3-methylpiperazin-1-yl)methyl]-3-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 [4-[(4-ethyl-3-methylpiperazin-1-yl)methyl]-3-fluorophenyl]boronic acid is sourced from PubChem (CID 63635022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).