[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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[1-fluoro-2-(4-propylphenyl)cyclohexa-2,4-dien-1-yl]boronic acid
CID 154506321
1-(6,6-difluorocyclohexa-1,3-dien-1-yl)-2,5-diethylpyrrole
CID 172803019
(1-methoxy-2-phenylcyclohexa-2,4-dien-1-yl)boronic acid
CID 68649281
1,4-diethylbenzene;ethane
CID 91207141
(1-fluoro-5-pentyl-2-phenylcyclohexa-2,4-dien-1-yl)boronic acid
CID 174994822
3-(4-ethylphenyl)cyclohepta-1,3,5-triene
CID 143911712
ethane;1-ethyl-4-(4-propylphenyl)benzene
CID 142388235
1,4-diethylbenzene;ethane;methane
CID 166131756
ethane;1-ethyl-4-methylbenzene;fluoromethane
CID 142146910
1,4-bis[(4-ethylphenyl)methyl]benzene;ethane;1-ethyl-4-[[4-[4-[(4-ethylphenyl)methyl]phenyl]phenyl]methyl]benzene
CID 163605506
6-(4-ethylphenyl)-1,1-difluoro-2H-naphthalene
CID 150489928
1-ethyl-4-(4-fluorophenyl)benzene
CID 21432911

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).