[2-(3,5-difluorocyclohexyl)-6-(4-ethylphenyl)phenyl]boronic acid

C20H23BF2O2 — CID 141212078

IUPAC[2-(3,5-difluorocyclohexyl)-6-(4-ethylphenyl)phenyl]boronic acid
SMILESCCc1ccc(-c2cccc(C3CC(F)CC(F)C3)c2B(O)O)cc1
InChIInChI=1S/C20H23BF2O2/c1-2-13-6-8-14(9-7-13)18-4-3-5-19(20(18)21(24)25)15-10-16(22)12-17(23)11-15/h3-9,15-17,24-25H,2,10-12H2,1H3
InChIKeyAYAOCBHXWYEJFM-UHFFFAOYSA-N
MW344.21 g/mol
LogP3.54
Rot. Bonds4

About [2-(3,5-difluorocyclohexyl)-6-(4-ethylphenyl)phenyl]boronic acid

[2-(3,5-difluorocyclohexyl)-6-(4-ethylphenyl)phenyl]boronic acid (PubChem CID 141212078) has the molecular formula C20H23BF2O2 and a molecular weight of 344.21 g/mol. Its IUPAC name is [2-(3,5-difluorocyclohexyl)-6-(4-ethylphenyl)phenyl]boronic acid.

Molecular Properties

Compound Name[2-(3,5-difluorocyclohexyl)-6-(4-ethylphenyl)phenyl]boronic acid
PubChem CID141212078
Molecular FormulaC20H23BF2O2
Molecular Weight344.21 g/mol
Exact Mass344.18
IUPAC Name[2-(3,5-difluorocyclohexyl)-6-(4-ethylphenyl)phenyl]boronic acid
SMILESCCc1ccc(-c2cccc(C3CC(F)CC(F)C3)c2B(O)O)cc1
InChIInChI=1S/C20H23BF2O2/c1-2-13-6-8-14(9-7-13)18-4-3-5-19(20(18)21(24)25)15-10-16(22)12-17(23)11-15/h3-9,15-17,24-25H,2,10-12H2,1H3
InChIKeyAYAOCBHXWYEJFM-UHFFFAOYSA-N
XLogP3.54
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.21
LogP ≤ 53.54
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-(3,5-difluorocyclohexyl)-6-(4-ethylphenyl)phenyl]boronic acid?
The IUPAC name of [2-(3,5-difluorocyclohexyl)-6-(4-ethylphenyl)phenyl]boronic acid (CID 141212078) is [2-(3,5-difluorocyclohexyl)-6-(4-ethylphenyl)phenyl]boronic acid.
What is the SMILES notation for [2-(3,5-difluorocyclohexyl)-6-(4-ethylphenyl)phenyl]boronic acid?
The canonical SMILES for [2-(3,5-difluorocyclohexyl)-6-(4-ethylphenyl)phenyl]boronic acid is CCc1ccc(-c2cccc(C3CC(F)CC(F)C3)c2B(O)O)cc1.
What is the InChIKey of [2-(3,5-difluorocyclohexyl)-6-(4-ethylphenyl)phenyl]boronic acid?
The InChIKey is AYAOCBHXWYEJFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23BF2O2/c1-2-13-6-8-14(9-7-13)18-4-3-5-19(20(18)21(24)25)15-10-16(22)12-17(23)11-15/h3-9,15-17,24-25H,2,10-12H2,1H3.
What are the key properties of [2-(3,5-difluorocyclohexyl)-6-(4-ethylphenyl)phenyl]boronic acid?
[2-(3,5-difluorocyclohexyl)-6-(4-ethylphenyl)phenyl]boronic acid has a molecular weight of 344.21 g/mol, XLogP of 3.54, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,5-difluorocyclohexyl)-6-(4-ethylphenyl)phenyl]boronic acid is sourced from PubChem (CID 141212078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).