(1,5-difluorocyclohexa-2,4-dien-1-yl)boronic acid

C6H7BF2O2 — CID 86626529

IUPAC(1,5-difluorocyclohexa-2,4-dien-1-yl)boronic acid
SMILESOB(O)C1(F)C=CC=C(F)C1
InChIInChI=1S/C6H7BF2O2/c8-5-2-1-3-6(9,4-5)7(10)11/h1-3,10-11H,4H2
InChIKeyRALKAWSUXBBSRL-UHFFFAOYSA-N
MW159.93 g/mol
LogP0.52
Rot. Bonds1

About (1,5-difluorocyclohexa-2,4-dien-1-yl)boronic acid

(1,5-difluorocyclohexa-2,4-dien-1-yl)boronic acid (PubChem CID 86626529) has the molecular formula C6H7BF2O2 and a molecular weight of 159.93 g/mol. Its IUPAC name is (1,5-difluorocyclohexa-2,4-dien-1-yl)boronic acid.

Molecular Properties

Compound Name(1,5-difluorocyclohexa-2,4-dien-1-yl)boronic acid
PubChem CID86626529
Molecular FormulaC6H7BF2O2
Molecular Weight159.93 g/mol
Exact Mass160.05
IUPAC Name(1,5-difluorocyclohexa-2,4-dien-1-yl)boronic acid
SMILESOB(O)C1(F)C=CC=C(F)C1
InChIInChI=1S/C6H7BF2O2/c8-5-2-1-3-6(9,4-5)7(10)11/h1-3,10-11H,4H2
InChIKeyRALKAWSUXBBSRL-UHFFFAOYSA-N
XLogP0.52
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.93
LogP ≤ 50.52
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 (1,5-difluorocyclohexa-2,4-dien-1-yl)boronic acid?
The IUPAC name of (1,5-difluorocyclohexa-2,4-dien-1-yl)boronic acid (CID 86626529) is (1,5-difluorocyclohexa-2,4-dien-1-yl)boronic acid.
What is the SMILES notation for (1,5-difluorocyclohexa-2,4-dien-1-yl)boronic acid?
The canonical SMILES for (1,5-difluorocyclohexa-2,4-dien-1-yl)boronic acid is OB(O)C1(F)C=CC=C(F)C1.
What is the InChIKey of (1,5-difluorocyclohexa-2,4-dien-1-yl)boronic acid?
The InChIKey is RALKAWSUXBBSRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7BF2O2/c8-5-2-1-3-6(9,4-5)7(10)11/h1-3,10-11H,4H2.
What are the key properties of (1,5-difluorocyclohexa-2,4-dien-1-yl)boronic acid?
(1,5-difluorocyclohexa-2,4-dien-1-yl)boronic acid has a molecular weight of 159.93 g/mol, XLogP of 0.52, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1,5-difluorocyclohexa-2,4-dien-1-yl)boronic acid is sourced from PubChem (CID 86626529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).