(3-fluorocyclohexa-1,3-dien-1-yl)boronic acid

C6H8BFO2 — CID 89081746

IUPAC(3-fluorocyclohexa-1,3-dien-1-yl)boronic acid
SMILESOB(O)C1=CC(F)=CCC1
InChIInChI=1S/C6H8BFO2/c8-6-3-1-2-5(4-6)7(9)10/h3-4,9-10H,1-2H2
InChIKeyBMHGIEUDUOLEHT-UHFFFAOYSA-N
MW141.94 g/mol
LogP0.57
Rot. Bonds1

About (3-fluorocyclohexa-1,3-dien-1-yl)boronic acid

(3-fluorocyclohexa-1,3-dien-1-yl)boronic acid (PubChem CID 89081746) has the molecular formula C6H8BFO2 and a molecular weight of 141.94 g/mol. Its IUPAC name is (3-fluorocyclohexa-1,3-dien-1-yl)boronic acid.

Molecular Properties

Compound Name(3-fluorocyclohexa-1,3-dien-1-yl)boronic acid
PubChem CID89081746
Molecular FormulaC6H8BFO2
Molecular Weight141.94 g/mol
Exact Mass142.06
IUPAC Name(3-fluorocyclohexa-1,3-dien-1-yl)boronic acid
SMILESOB(O)C1=CC(F)=CCC1
InChIInChI=1S/C6H8BFO2/c8-6-3-1-2-5(4-6)7(9)10/h3-4,9-10H,1-2H2
InChIKeyBMHGIEUDUOLEHT-UHFFFAOYSA-N
XLogP0.57
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500141.94
LogP ≤ 50.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-fluorocyclohexa-1,3-dien-1-yl)boronic acid?
The IUPAC name of (3-fluorocyclohexa-1,3-dien-1-yl)boronic acid (CID 89081746) is (3-fluorocyclohexa-1,3-dien-1-yl)boronic acid.
What is the SMILES notation for (3-fluorocyclohexa-1,3-dien-1-yl)boronic acid?
The canonical SMILES for (3-fluorocyclohexa-1,3-dien-1-yl)boronic acid is OB(O)C1=CC(F)=CCC1.
What is the InChIKey of (3-fluorocyclohexa-1,3-dien-1-yl)boronic acid?
The InChIKey is BMHGIEUDUOLEHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8BFO2/c8-6-3-1-2-5(4-6)7(9)10/h3-4,9-10H,1-2H2.
What are the key properties of (3-fluorocyclohexa-1,3-dien-1-yl)boronic acid?
(3-fluorocyclohexa-1,3-dien-1-yl)boronic acid has a molecular weight of 141.94 g/mol, XLogP of 0.57, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-fluorocyclohexa-1,3-dien-1-yl)boronic acid is sourced from PubChem (CID 89081746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).