[5-fluoro-2-[(4-methylpiperidin-1-yl)methyl]phenyl]boronic acid

C13H19BFNO2 — CID 54970709

IUPAC[5-fluoro-2-[(4-methylpiperidin-1-yl)methyl]phenyl]boronic acid
SMILESCC1CCN(Cc2ccc(F)cc2B(O)O)CC1
InChIInChI=1S/C13H19BFNO2/c1-10-4-6-16(7-5-10)9-11-2-3-12(15)8-13(11)14(17)18/h2-3,8,10,17-18H,4-7,9H2,1H3
InChIKeyKYYVZBSXGRWUMV-UHFFFAOYSA-N
MW251.11 g/mol
LogP0.74
Rot. Bonds3

About [5-fluoro-2-[(4-methylpiperidin-1-yl)methyl]phenyl]boronic acid

[5-fluoro-2-[(4-methylpiperidin-1-yl)methyl]phenyl]boronic acid (PubChem CID 54970709) has the molecular formula C13H19BFNO2 and a molecular weight of 251.11 g/mol. Its IUPAC name is [5-fluoro-2-[(4-methylpiperidin-1-yl)methyl]phenyl]boronic acid.

Molecular Properties

Compound Name[5-fluoro-2-[(4-methylpiperidin-1-yl)methyl]phenyl]boronic acid
PubChem CID54970709
Molecular FormulaC13H19BFNO2
Molecular Weight251.11 g/mol
Exact Mass251.15
IUPAC Name[5-fluoro-2-[(4-methylpiperidin-1-yl)methyl]phenyl]boronic acid
SMILESCC1CCN(Cc2ccc(F)cc2B(O)O)CC1
InChIInChI=1S/C13H19BFNO2/c1-10-4-6-16(7-5-10)9-11-2-3-12(15)8-13(11)14(17)18/h2-3,8,10,17-18H,4-7,9H2,1H3
InChIKeyKYYVZBSXGRWUMV-UHFFFAOYSA-N
XLogP0.74
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 ≤ 50.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [5-fluoro-2-[(4-methylpiperidin-1-yl)methyl]phenyl]boronic acid?
The IUPAC name of [5-fluoro-2-[(4-methylpiperidin-1-yl)methyl]phenyl]boronic acid (CID 54970709) is [5-fluoro-2-[(4-methylpiperidin-1-yl)methyl]phenyl]boronic acid.
What is the SMILES notation for [5-fluoro-2-[(4-methylpiperidin-1-yl)methyl]phenyl]boronic acid?
The canonical SMILES for [5-fluoro-2-[(4-methylpiperidin-1-yl)methyl]phenyl]boronic acid is CC1CCN(Cc2ccc(F)cc2B(O)O)CC1.
What is the InChIKey of [5-fluoro-2-[(4-methylpiperidin-1-yl)methyl]phenyl]boronic acid?
The InChIKey is KYYVZBSXGRWUMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BFNO2/c1-10-4-6-16(7-5-10)9-11-2-3-12(15)8-13(11)14(17)18/h2-3,8,10,17-18H,4-7,9H2,1H3.
What are the key properties of [5-fluoro-2-[(4-methylpiperidin-1-yl)methyl]phenyl]boronic acid?
[5-fluoro-2-[(4-methylpiperidin-1-yl)methyl]phenyl]boronic acid has a molecular weight of 251.11 g/mol, XLogP of 0.74, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [5-fluoro-2-[(4-methylpiperidin-1-yl)methyl]phenyl]boronic acid is sourced from PubChem (CID 54970709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).