[2-fluoro-5-[(2-methylpiperidin-1-yl)methyl]phenyl]boronic acid

C13H19BFNO2 — CID 54970904

IUPAC[2-fluoro-5-[(2-methylpiperidin-1-yl)methyl]phenyl]boronic acid
SMILESCC1CCCCN1Cc1ccc(F)c(B(O)O)c1
InChIInChI=1S/C13H19BFNO2/c1-10-4-2-3-7-16(10)9-11-5-6-13(15)12(8-11)14(17)18/h5-6,8,10,17-18H,2-4,7,9H2,1H3
InChIKeyLIQQHADRMDYHQA-UHFFFAOYSA-N
MW251.11 g/mol
LogP0.88
Rot. Bonds3

About [2-fluoro-5-[(2-methylpiperidin-1-yl)methyl]phenyl]boronic acid

[2-fluoro-5-[(2-methylpiperidin-1-yl)methyl]phenyl]boronic acid (PubChem CID 54970904) has the molecular formula C13H19BFNO2 and a molecular weight of 251.11 g/mol. Its IUPAC name is [2-fluoro-5-[(2-methylpiperidin-1-yl)methyl]phenyl]boronic acid.

Molecular Properties

Compound Name[2-fluoro-5-[(2-methylpiperidin-1-yl)methyl]phenyl]boronic acid
PubChem CID54970904
Molecular FormulaC13H19BFNO2
Molecular Weight251.11 g/mol
Exact Mass251.15
IUPAC Name[2-fluoro-5-[(2-methylpiperidin-1-yl)methyl]phenyl]boronic acid
SMILESCC1CCCCN1Cc1ccc(F)c(B(O)O)c1
InChIInChI=1S/C13H19BFNO2/c1-10-4-2-3-7-16(10)9-11-5-6-13(15)12(8-11)14(17)18/h5-6,8,10,17-18H,2-4,7,9H2,1H3
InChIKeyLIQQHADRMDYHQA-UHFFFAOYSA-N
XLogP0.88
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.11
LogP ≤ 50.88
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
[2-fluoro-5-[(4-methylpiperidin-1-yl)methyl]phenyl]boronic acid
CID 54970710
4-[[(2R)-2-methylpiperidin-1-yl]methyl]benzenethiol
CID 97294059
1-[(4-iodophenyl)methyl]-2-methylpiperidine
CID 65477935
[3-fluoro-4-[(2-methylpyrrolidin-1-yl)methyl]phenyl]boronic acid
CID 54970567
[2-fluoro-5-(thiomorpholin-4-ylmethyl)phenyl]boronic acid
CID 54970521
2-methoxy-5-[(2-methylazepan-1-yl)methyl]phenol
CID 82980366
(2S)-1-[(2,6-difluorophenyl)methyl]-2-methylpiperidine
CID 870764
1-[4-[(2-methylpiperidin-1-yl)methyl]phenyl]ethanol
CID 82165998
2-ethoxy-4-[[(2R)-2-methylpiperidin-1-yl]methyl]phenol
CID 783162
2,6-ditert-butyl-4-[[(2S)-2-methylpiperidin-1-yl]methyl]phenol
CID 7444975
1-(furan-3-ylmethyl)-2-methylpiperidine
CID 131067183

Frequently Asked Questions

What is the IUPAC name of [2-fluoro-5-[(2-methylpiperidin-1-yl)methyl]phenyl]boronic acid?
The IUPAC name of [2-fluoro-5-[(2-methylpiperidin-1-yl)methyl]phenyl]boronic acid (CID 54970904) is [2-fluoro-5-[(2-methylpiperidin-1-yl)methyl]phenyl]boronic acid.
What is the SMILES notation for [2-fluoro-5-[(2-methylpiperidin-1-yl)methyl]phenyl]boronic acid?
The canonical SMILES for [2-fluoro-5-[(2-methylpiperidin-1-yl)methyl]phenyl]boronic acid is CC1CCCCN1Cc1ccc(F)c(B(O)O)c1.
What is the InChIKey of [2-fluoro-5-[(2-methylpiperidin-1-yl)methyl]phenyl]boronic acid?
The InChIKey is LIQQHADRMDYHQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BFNO2/c1-10-4-2-3-7-16(10)9-11-5-6-13(15)12(8-11)14(17)18/h5-6,8,10,17-18H,2-4,7,9H2,1H3.
What are the key properties of [2-fluoro-5-[(2-methylpiperidin-1-yl)methyl]phenyl]boronic acid?
[2-fluoro-5-[(2-methylpiperidin-1-yl)methyl]phenyl]boronic acid has a molecular weight of 251.11 g/mol, XLogP of 0.88, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-fluoro-5-[(2-methylpiperidin-1-yl)methyl]phenyl]boronic acid is sourced from PubChem (CID 54970904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).