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

C12H17BFNO2 — CID 91759299

IUPAC[3-fluoro-5-(4-methylpiperidin-1-yl)phenyl]boronic acid
SMILESCC1CCN(c2cc(F)cc(B(O)O)c2)CC1
InChIInChI=1S/C12H17BFNO2/c1-9-2-4-15(5-3-9)12-7-10(13(16)17)6-11(14)8-12/h6-9,16-17H,2-5H2,1H3
InChIKeyVMNAMJOPPYLXJZ-UHFFFAOYSA-N
MW237.08 g/mol
LogP0.74
Rot. Bonds2

About [3-fluoro-5-(4-methylpiperidin-1-yl)phenyl]boronic acid

[3-fluoro-5-(4-methylpiperidin-1-yl)phenyl]boronic acid (PubChem CID 91759299) has the molecular formula C12H17BFNO2 and a molecular weight of 237.08 g/mol. Its IUPAC name is [3-fluoro-5-(4-methylpiperidin-1-yl)phenyl]boronic acid.

Molecular Properties

Compound Name[3-fluoro-5-(4-methylpiperidin-1-yl)phenyl]boronic acid
PubChem CID91759299
Molecular FormulaC12H17BFNO2
Molecular Weight237.08 g/mol
Exact Mass237.13
IUPAC Name[3-fluoro-5-(4-methylpiperidin-1-yl)phenyl]boronic acid
SMILESCC1CCN(c2cc(F)cc(B(O)O)c2)CC1
InChIInChI=1S/C12H17BFNO2/c1-9-2-4-15(5-3-9)12-7-10(13(16)17)6-11(14)8-12/h6-9,16-17H,2-5H2,1H3
InChIKeyVMNAMJOPPYLXJZ-UHFFFAOYSA-N
XLogP0.74
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.08
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 [3-fluoro-5-(4-methylpiperidin-1-yl)phenyl]boronic acid?
The IUPAC name of [3-fluoro-5-(4-methylpiperidin-1-yl)phenyl]boronic acid (CID 91759299) is [3-fluoro-5-(4-methylpiperidin-1-yl)phenyl]boronic acid.
What is the SMILES notation for [3-fluoro-5-(4-methylpiperidin-1-yl)phenyl]boronic acid?
The canonical SMILES for [3-fluoro-5-(4-methylpiperidin-1-yl)phenyl]boronic acid is CC1CCN(c2cc(F)cc(B(O)O)c2)CC1.
What is the InChIKey of [3-fluoro-5-(4-methylpiperidin-1-yl)phenyl]boronic acid?
The InChIKey is VMNAMJOPPYLXJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BFNO2/c1-9-2-4-15(5-3-9)12-7-10(13(16)17)6-11(14)8-12/h6-9,16-17H,2-5H2,1H3.
What are the key properties of [3-fluoro-5-(4-methylpiperidin-1-yl)phenyl]boronic acid?
[3-fluoro-5-(4-methylpiperidin-1-yl)phenyl]boronic acid has a molecular weight of 237.08 g/mol, XLogP of 0.74, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-fluoro-5-(4-methylpiperidin-1-yl)phenyl]boronic acid is sourced from PubChem (CID 91759299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).