[5-(aminomethyl)-2-fluorophenyl]boronic acid

C7H9BFNO2 — CID 46738907

IUPAC[5-(aminomethyl)-2-fluorophenyl]boronic acid
SMILESNCc1ccc(F)c(B(O)O)c1
InChIInChI=1S/C7H9BFNO2/c9-7-2-1-5(4-10)3-6(7)8(11)12/h1-3,11-12H,4,10H2
InChIKeyXZOPDGPYVFMJLU-UHFFFAOYSA-N
MW168.96 g/mol
LogP-1.04
Rot. Bonds2

About [5-(aminomethyl)-2-fluorophenyl]boronic acid

[5-(aminomethyl)-2-fluorophenyl]boronic acid (PubChem CID 46738907) has the molecular formula C7H9BFNO2 and a molecular weight of 168.96 g/mol. Its IUPAC name is [5-(aminomethyl)-2-fluorophenyl]boronic acid.

Molecular Properties

Compound Name[5-(aminomethyl)-2-fluorophenyl]boronic acid
PubChem CID46738907
Molecular FormulaC7H9BFNO2
Molecular Weight168.96 g/mol
Exact Mass169.07
IUPAC Name[5-(aminomethyl)-2-fluorophenyl]boronic acid
SMILESNCc1ccc(F)c(B(O)O)c1
InChIInChI=1S/C7H9BFNO2/c9-7-2-1-5(4-10)3-6(7)8(11)12/h1-3,11-12H,4,10H2
InChIKeyXZOPDGPYVFMJLU-UHFFFAOYSA-N
XLogP-1.04
TPSA66.48 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.96
LogP ≤ 5-1.04
H-Bond Donors ≤ 53
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-(aminomethyl)-2-fluorophenyl]boronic acid?
The IUPAC name of [5-(aminomethyl)-2-fluorophenyl]boronic acid (CID 46738907) is [5-(aminomethyl)-2-fluorophenyl]boronic acid.
What is the SMILES notation for [5-(aminomethyl)-2-fluorophenyl]boronic acid?
The canonical SMILES for [5-(aminomethyl)-2-fluorophenyl]boronic acid is NCc1ccc(F)c(B(O)O)c1.
What is the InChIKey of [5-(aminomethyl)-2-fluorophenyl]boronic acid?
The InChIKey is XZOPDGPYVFMJLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9BFNO2/c9-7-2-1-5(4-10)3-6(7)8(11)12/h1-3,11-12H,4,10H2.
What are the key properties of [5-(aminomethyl)-2-fluorophenyl]boronic acid?
[5-(aminomethyl)-2-fluorophenyl]boronic acid has a molecular weight of 168.96 g/mol, XLogP of -1.04, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(aminomethyl)-2-fluorophenyl]boronic acid is sourced from PubChem (CID 46738907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).