[4-fluoro-3-[(4-hydroxypiperidin-1-yl)methyl]phenyl]boronic acid

C12H17BFNO3 — CID 91758879

IUPAC[4-fluoro-3-[(4-hydroxypiperidin-1-yl)methyl]phenyl]boronic acid
SMILESOB(O)c1ccc(F)c(CN2CCC(O)CC2)c1
InChIInChI=1S/C12H17BFNO3/c14-12-2-1-10(13(17)18)7-9(12)8-15-5-3-11(16)4-6-15/h1-2,7,11,16-18H,3-6,8H2
InChIKeyONCNDEAZJHXFLM-UHFFFAOYSA-N
MW253.08 g/mol
LogP-0.54
Rot. Bonds3

About [4-fluoro-3-[(4-hydroxypiperidin-1-yl)methyl]phenyl]boronic acid

[4-fluoro-3-[(4-hydroxypiperidin-1-yl)methyl]phenyl]boronic acid (PubChem CID 91758879) has the molecular formula C12H17BFNO3 and a molecular weight of 253.08 g/mol. Its IUPAC name is [4-fluoro-3-[(4-hydroxypiperidin-1-yl)methyl]phenyl]boronic acid.

Molecular Properties

Compound Name[4-fluoro-3-[(4-hydroxypiperidin-1-yl)methyl]phenyl]boronic acid
PubChem CID91758879
Molecular FormulaC12H17BFNO3
Molecular Weight253.08 g/mol
Exact Mass253.13
IUPAC Name[4-fluoro-3-[(4-hydroxypiperidin-1-yl)methyl]phenyl]boronic acid
SMILESOB(O)c1ccc(F)c(CN2CCC(O)CC2)c1
InChIInChI=1S/C12H17BFNO3/c14-12-2-1-10(13(17)18)7-9(12)8-15-5-3-11(16)4-6-15/h1-2,7,11,16-18H,3-6,8H2
InChIKeyONCNDEAZJHXFLM-UHFFFAOYSA-N
XLogP-0.54
TPSA63.93 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.08
LogP ≤ 5-0.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [4-fluoro-3-[(4-hydroxypiperidin-1-yl)methyl]phenyl]boronic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [4-fluoro-3-[(4-hydroxypiperidin-1-yl)methyl]phenyl]boronic acid?
The IUPAC name of [4-fluoro-3-[(4-hydroxypiperidin-1-yl)methyl]phenyl]boronic acid (CID 91758879) is [4-fluoro-3-[(4-hydroxypiperidin-1-yl)methyl]phenyl]boronic acid.
What is the SMILES notation for [4-fluoro-3-[(4-hydroxypiperidin-1-yl)methyl]phenyl]boronic acid?
The canonical SMILES for [4-fluoro-3-[(4-hydroxypiperidin-1-yl)methyl]phenyl]boronic acid is OB(O)c1ccc(F)c(CN2CCC(O)CC2)c1.
What is the InChIKey of [4-fluoro-3-[(4-hydroxypiperidin-1-yl)methyl]phenyl]boronic acid?
The InChIKey is ONCNDEAZJHXFLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BFNO3/c14-12-2-1-10(13(17)18)7-9(12)8-15-5-3-11(16)4-6-15/h1-2,7,11,16-18H,3-6,8H2.
What are the key properties of [4-fluoro-3-[(4-hydroxypiperidin-1-yl)methyl]phenyl]boronic acid?
[4-fluoro-3-[(4-hydroxypiperidin-1-yl)methyl]phenyl]boronic acid has a molecular weight of 253.08 g/mol, XLogP of -0.54, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-fluoro-3-[(4-hydroxypiperidin-1-yl)methyl]phenyl]boronic acid is sourced from PubChem (CID 91758879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).