(3-cyano-5-fluorophenoxy)boronic acid

C7H5BFNO3 — CID 142793268

IUPAC(3-cyano-5-fluorophenoxy)boronic acid
SMILESN#Cc1cc(F)cc(OB(O)O)c1
InChIInChI=1S/C7H5BFNO3/c9-6-1-5(4-10)2-7(3-6)13-8(11)12/h1-3,11-12H
InChIKeyQORBDBBJVGKAHE-UHFFFAOYSA-N
MW180.93 g/mol
LogP0.05
Rot. Bonds2

About (3-cyano-5-fluorophenoxy)boronic acid

(3-cyano-5-fluorophenoxy)boronic acid (PubChem CID 142793268) has the molecular formula C7H5BFNO3 and a molecular weight of 180.93 g/mol. Its IUPAC name is (3-cyano-5-fluorophenoxy)boronic acid.

Molecular Properties

Compound Name(3-cyano-5-fluorophenoxy)boronic acid
PubChem CID142793268
Molecular FormulaC7H5BFNO3
Molecular Weight180.93 g/mol
Exact Mass181.03
IUPAC Name(3-cyano-5-fluorophenoxy)boronic acid
SMILESN#Cc1cc(F)cc(OB(O)O)c1
InChIInChI=1S/C7H5BFNO3/c9-6-1-5(4-10)2-7(3-6)13-8(11)12/h1-3,11-12H
InChIKeyQORBDBBJVGKAHE-UHFFFAOYSA-N
XLogP0.05
TPSA73.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.93
LogP ≤ 50.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3,5-dicyanophenoxy)boronic acid;propane-1,3-diol
CID 175541485
3-(3,5-dimethylphenoxy)-5-fluorobenzonitrile
CID 102817820
3-fluoro-5-(2-methylprop-2-enoxy)benzonitrile
CID 130568488
3-(1-cyanoethoxy)-5-fluorobenzonitrile
CID 130568484
3-(2-bromo-4-fluorophenoxy)-5-fluorobenzonitrile
CID 102817771
[3-(aminomethyl)-5-fluorophenoxy]boronic acid
CID 151788480
3-(4-chloro-3,5-dimethylphenoxy)-5-fluorobenzonitrile
CID 102817962
(4-cyano-2-fluorophenoxy)boronic acid
CID 142767760
4-(3,5-difluorophenoxy)-3,5-difluorobenzonitrile
CID 81283851
3-(3-chloro-4-fluorophenoxy)-5-fluorobenzonitrile
CID 102818128
3-fluoro-5-iodobenzonitrile
CID 2758988
3-fluoro-5-(2-fluoro-5-methylphenoxy)benzonitrile
CID 102818151

Frequently Asked Questions

What is the IUPAC name of (3-cyano-5-fluorophenoxy)boronic acid?
The IUPAC name of (3-cyano-5-fluorophenoxy)boronic acid (CID 142793268) is (3-cyano-5-fluorophenoxy)boronic acid.
What is the SMILES notation for (3-cyano-5-fluorophenoxy)boronic acid?
The canonical SMILES for (3-cyano-5-fluorophenoxy)boronic acid is N#Cc1cc(F)cc(OB(O)O)c1.
What is the InChIKey of (3-cyano-5-fluorophenoxy)boronic acid?
The InChIKey is QORBDBBJVGKAHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5BFNO3/c9-6-1-5(4-10)2-7(3-6)13-8(11)12/h1-3,11-12H.
What are the key properties of (3-cyano-5-fluorophenoxy)boronic acid?
(3-cyano-5-fluorophenoxy)boronic acid has a molecular weight of 180.93 g/mol, XLogP of 0.05, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-cyano-5-fluorophenoxy)boronic acid is sourced from PubChem (CID 142793268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).