[2-(4-ethylphenyl)-1-fluorocyclohexa-2,4-dien-1-yl]boronic acid

C14H16BFO2 — CID 151882628

IUPAC[2-(4-ethylphenyl)-1-fluorocyclohexa-2,4-dien-1-yl]boronic acid
SMILESCCc1ccc(C2=CC=CCC2(F)B(O)O)cc1
InChIInChI=1S/C14H16BFO2/c1-2-11-6-8-12(9-7-11)13-5-3-4-10-14(13,16)15(17)18/h3-9,17-18H,2,10H2,1H3
InChIKeySPAQRSXGPKWNIA-UHFFFAOYSA-N
MW246.09 g/mol
LogP2.31
Rot. Bonds3

About [2-(4-ethylphenyl)-1-fluorocyclohexa-2,4-dien-1-yl]boronic acid

[2-(4-ethylphenyl)-1-fluorocyclohexa-2,4-dien-1-yl]boronic acid (PubChem CID 151882628) has the molecular formula C14H16BFO2 and a molecular weight of 246.09 g/mol. Its IUPAC name is [2-(4-ethylphenyl)-1-fluorocyclohexa-2,4-dien-1-yl]boronic acid.

Molecular Properties

Compound Name[2-(4-ethylphenyl)-1-fluorocyclohexa-2,4-dien-1-yl]boronic acid
PubChem CID151882628
Molecular FormulaC14H16BFO2
Molecular Weight246.09 g/mol
Exact Mass246.12
IUPAC Name[2-(4-ethylphenyl)-1-fluorocyclohexa-2,4-dien-1-yl]boronic acid
SMILESCCc1ccc(C2=CC=CCC2(F)B(O)O)cc1
InChIInChI=1S/C14H16BFO2/c1-2-11-6-8-12(9-7-11)13-5-3-4-10-14(13,16)15(17)18/h3-9,17-18H,2,10H2,1H3
InChIKeySPAQRSXGPKWNIA-UHFFFAOYSA-N
XLogP2.31
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.09
LogP ≤ 52.31
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 [2-(4-ethylphenyl)-1-fluorocyclohexa-2,4-dien-1-yl]boronic acid?
The IUPAC name of [2-(4-ethylphenyl)-1-fluorocyclohexa-2,4-dien-1-yl]boronic acid (CID 151882628) is [2-(4-ethylphenyl)-1-fluorocyclohexa-2,4-dien-1-yl]boronic acid.
What is the SMILES notation for [2-(4-ethylphenyl)-1-fluorocyclohexa-2,4-dien-1-yl]boronic acid?
The canonical SMILES for [2-(4-ethylphenyl)-1-fluorocyclohexa-2,4-dien-1-yl]boronic acid is CCc1ccc(C2=CC=CCC2(F)B(O)O)cc1.
What is the InChIKey of [2-(4-ethylphenyl)-1-fluorocyclohexa-2,4-dien-1-yl]boronic acid?
The InChIKey is SPAQRSXGPKWNIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BFO2/c1-2-11-6-8-12(9-7-11)13-5-3-4-10-14(13,16)15(17)18/h3-9,17-18H,2,10H2,1H3.
What are the key properties of [2-(4-ethylphenyl)-1-fluorocyclohexa-2,4-dien-1-yl]boronic acid?
[2-(4-ethylphenyl)-1-fluorocyclohexa-2,4-dien-1-yl]boronic acid has a molecular weight of 246.09 g/mol, XLogP of 2.31, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-ethylphenyl)-1-fluorocyclohexa-2,4-dien-1-yl]boronic acid is sourced from PubChem (CID 151882628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).