(2,5-dimethylphenyl)-fluorooxyborinic acid

C8H10BFO2 — CID 174851737

IUPAC(2,5-dimethylphenyl)-fluorooxyborinic acid
SMILESCc1ccc(C)c(B(O)OF)c1
InChIInChI=1S/C8H10BFO2/c1-6-3-4-7(2)8(5-6)9(11)12-10/h3-5,11H,1-2H3
InChIKeyLSIJMCYJWNQYKX-UHFFFAOYSA-N
MW167.98 g/mol
LogP0.89
Rot. Bonds2

About (2,5-dimethylphenyl)-fluorooxyborinic acid

(2,5-dimethylphenyl)-fluorooxyborinic acid (PubChem CID 174851737) has the molecular formula C8H10BFO2 and a molecular weight of 167.98 g/mol. Its IUPAC name is (2,5-dimethylphenyl)-fluorooxyborinic acid.

Molecular Properties

Compound Name(2,5-dimethylphenyl)-fluorooxyborinic acid
PubChem CID174851737
Molecular FormulaC8H10BFO2
Molecular Weight167.98 g/mol
Exact Mass168.08
IUPAC Name(2,5-dimethylphenyl)-fluorooxyborinic acid
SMILESCc1ccc(C)c(B(O)OF)c1
InChIInChI=1S/C8H10BFO2/c1-6-3-4-7(2)8(5-6)9(11)12-10/h3-5,11H,1-2H3
InChIKeyLSIJMCYJWNQYKX-UHFFFAOYSA-N
XLogP0.89
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.98
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 7809
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trans-beta-METHYLSTYRENE
CID 252325
1-Ethyl-4-Methylbenzene
CID 12160
p-Divinylbenzene
CID 66041
Phenylethane Boronic Acid
CID 65389
beta-Methylstyrene
CID 12500
Tolylboronic acid
CID 79799
1,1'-Biphenyl-4-yl-boronic acid
CID 151253
(3-Phenylphenyl)boronic acid
CID 2734315

Frequently Asked Questions

What is the IUPAC name of (2,5-dimethylphenyl)-fluorooxyborinic acid?
The IUPAC name of (2,5-dimethylphenyl)-fluorooxyborinic acid (CID 174851737) is (2,5-dimethylphenyl)-fluorooxyborinic acid.
What is the SMILES notation for (2,5-dimethylphenyl)-fluorooxyborinic acid?
The canonical SMILES for (2,5-dimethylphenyl)-fluorooxyborinic acid is Cc1ccc(C)c(B(O)OF)c1.
What is the InChIKey of (2,5-dimethylphenyl)-fluorooxyborinic acid?
The InChIKey is LSIJMCYJWNQYKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10BFO2/c1-6-3-4-7(2)8(5-6)9(11)12-10/h3-5,11H,1-2H3.
What are the key properties of (2,5-dimethylphenyl)-fluorooxyborinic acid?
(2,5-dimethylphenyl)-fluorooxyborinic acid has a molecular weight of 167.98 g/mol, XLogP of 0.89, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dimethylphenyl)-fluorooxyborinic acid is sourced from PubChem (CID 174851737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).