(2-cyano-6-fluoro-4-phenylphenyl)boronic acid

C13H9BFNO2 — CID 165180428

IUPAC(2-cyano-6-fluoro-4-phenylphenyl)boronic acid
SMILESN#Cc1cc(-c2ccccc2)cc(F)c1B(O)O
InChIInChI=1S/C13H9BFNO2/c15-12-7-10(9-4-2-1-3-5-9)6-11(8-16)13(12)14(17)18/h1-7,17-18H
InChIKeyGZKJBYHMZZCIRE-UHFFFAOYSA-N
MW241.03 g/mol
LogP1.04
Rot. Bonds2

About (2-cyano-6-fluoro-4-phenylphenyl)boronic acid

(2-cyano-6-fluoro-4-phenylphenyl)boronic acid (PubChem CID 165180428) has the molecular formula C13H9BFNO2 and a molecular weight of 241.03 g/mol. Its IUPAC name is (2-cyano-6-fluoro-4-phenylphenyl)boronic acid.

Molecular Properties

Compound Name(2-cyano-6-fluoro-4-phenylphenyl)boronic acid
PubChem CID165180428
Molecular FormulaC13H9BFNO2
Molecular Weight241.03 g/mol
Exact Mass241.07
IUPAC Name(2-cyano-6-fluoro-4-phenylphenyl)boronic acid
SMILESN#Cc1cc(-c2ccccc2)cc(F)c1B(O)O
InChIInChI=1S/C13H9BFNO2/c15-12-7-10(9-4-2-1-3-5-9)6-11(8-16)13(12)14(17)18/h1-7,17-18H
InChIKeyGZKJBYHMZZCIRE-UHFFFAOYSA-N
XLogP1.04
TPSA64.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.03
LogP ≤ 51.04
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 (2-cyano-6-fluoro-4-phenylphenyl)boronic acid?
The IUPAC name of (2-cyano-6-fluoro-4-phenylphenyl)boronic acid (CID 165180428) is (2-cyano-6-fluoro-4-phenylphenyl)boronic acid.
What is the SMILES notation for (2-cyano-6-fluoro-4-phenylphenyl)boronic acid?
The canonical SMILES for (2-cyano-6-fluoro-4-phenylphenyl)boronic acid is N#Cc1cc(-c2ccccc2)cc(F)c1B(O)O.
What is the InChIKey of (2-cyano-6-fluoro-4-phenylphenyl)boronic acid?
The InChIKey is GZKJBYHMZZCIRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BFNO2/c15-12-7-10(9-4-2-1-3-5-9)6-11(8-16)13(12)14(17)18/h1-7,17-18H.
What are the key properties of (2-cyano-6-fluoro-4-phenylphenyl)boronic acid?
(2-cyano-6-fluoro-4-phenylphenyl)boronic acid has a molecular weight of 241.03 g/mol, XLogP of 1.04, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-cyano-6-fluoro-4-phenylphenyl)boronic acid is sourced from PubChem (CID 165180428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).