[3-[(2,6-dimethylpiperidin-1-yl)methyl]-5-fluorophenyl]boronic acid

C14H21BFNO2 — CID 79709750

IUPAC[3-[(2,6-dimethylpiperidin-1-yl)methyl]-5-fluorophenyl]boronic acid
SMILESCC1CCCC(C)N1Cc1cc(F)cc(B(O)O)c1
InChIInChI=1S/C14H21BFNO2/c1-10-4-3-5-11(2)17(10)9-12-6-13(15(18)19)8-14(16)7-12/h6-8,10-11,18-19H,3-5,9H2,1-2H3
InChIKeyBANKBYSNWIPSTN-UHFFFAOYSA-N
MW265.14 g/mol
LogP1.27
Rot. Bonds3

About [3-[(2,6-dimethylpiperidin-1-yl)methyl]-5-fluorophenyl]boronic acid

[3-[(2,6-dimethylpiperidin-1-yl)methyl]-5-fluorophenyl]boronic acid (PubChem CID 79709750) has the molecular formula C14H21BFNO2 and a molecular weight of 265.14 g/mol. Its IUPAC name is [3-[(2,6-dimethylpiperidin-1-yl)methyl]-5-fluorophenyl]boronic acid.

Molecular Properties

Compound Name[3-[(2,6-dimethylpiperidin-1-yl)methyl]-5-fluorophenyl]boronic acid
PubChem CID79709750
Molecular FormulaC14H21BFNO2
Molecular Weight265.14 g/mol
Exact Mass265.16
IUPAC Name[3-[(2,6-dimethylpiperidin-1-yl)methyl]-5-fluorophenyl]boronic acid
SMILESCC1CCCC(C)N1Cc1cc(F)cc(B(O)O)c1
InChIInChI=1S/C14H21BFNO2/c1-10-4-3-5-11(2)17(10)9-12-6-13(15(18)19)8-14(16)7-12/h6-8,10-11,18-19H,3-5,9H2,1-2H3
InChIKeyBANKBYSNWIPSTN-UHFFFAOYSA-N
XLogP1.27
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.14
LogP ≤ 51.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[3-fluoro-5-[(2-methylpiperidin-1-yl)methyl]phenyl]boronic acid
CID 79710639
[3-[(4-ethyl-3-methylpiperazin-1-yl)methyl]-5-fluorophenyl]boronic acid
CID 79710898
[3-fluoro-5-[(3-methoxy-4-methylpiperidin-1-yl)methyl]phenyl]boronic acid
CID 102966004
[3-fluoro-5-[(2,3,5-trimethylpiperidin-1-yl)methyl]phenyl]boronic acid
CID 114596163
[3-fluoro-5-[(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methyl]phenyl]boronic acid
CID 79700698
1-[(3-fluorophenyl)methyl]-2,5-dimethylpyrrolidine
CID 146164632
[3-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-ylmethyl)-5-fluorophenyl]boronic acid
CID 79700459
[3-fluoro-5-[[methyl-(2-methylcyclohexyl)amino]methyl]phenyl]boronic acid
CID 79710285
[3-fluoro-5-[(2S)-2-methylpiperidine-1-carbonyl]phenyl]boronic acid
CID 99738102
[3-[[bis(cyclopropylmethyl)amino]methyl]-5-fluorophenyl]boronic acid
CID 79706933
[3-fluoro-4-[(2-methylpyrrolidin-1-yl)methyl]phenyl]boronic acid
CID 54970567
[3-[(4-chloropyrazol-1-yl)methyl]-5-fluorophenyl]boronic acid
CID 79706936

Frequently Asked Questions

What is the IUPAC name of [3-[(2,6-dimethylpiperidin-1-yl)methyl]-5-fluorophenyl]boronic acid?
The IUPAC name of [3-[(2,6-dimethylpiperidin-1-yl)methyl]-5-fluorophenyl]boronic acid (CID 79709750) is [3-[(2,6-dimethylpiperidin-1-yl)methyl]-5-fluorophenyl]boronic acid.
What is the SMILES notation for [3-[(2,6-dimethylpiperidin-1-yl)methyl]-5-fluorophenyl]boronic acid?
The canonical SMILES for [3-[(2,6-dimethylpiperidin-1-yl)methyl]-5-fluorophenyl]boronic acid is CC1CCCC(C)N1Cc1cc(F)cc(B(O)O)c1.
What is the InChIKey of [3-[(2,6-dimethylpiperidin-1-yl)methyl]-5-fluorophenyl]boronic acid?
The InChIKey is BANKBYSNWIPSTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BFNO2/c1-10-4-3-5-11(2)17(10)9-12-6-13(15(18)19)8-14(16)7-12/h6-8,10-11,18-19H,3-5,9H2,1-2H3.
What are the key properties of [3-[(2,6-dimethylpiperidin-1-yl)methyl]-5-fluorophenyl]boronic acid?
[3-[(2,6-dimethylpiperidin-1-yl)methyl]-5-fluorophenyl]boronic acid has a molecular weight of 265.14 g/mol, XLogP of 1.27, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(2,6-dimethylpiperidin-1-yl)methyl]-5-fluorophenyl]boronic acid is sourced from PubChem (CID 79709750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).