(4-ethyl-2,6-difluorophenyl)boronic acid

C8H9BF2O2 — CID 135395616

IUPAC(4-ethyl-2,6-difluorophenyl)boronic acid
SMILESCCc1cc(F)c(B(O)O)c(F)c1
InChIInChI=1S/C8H9BF2O2/c1-2-5-3-6(10)8(9(12)13)7(11)4-5/h3-4,12-13H,2H2,1H3
InChIKeyDHUHTTQSXYKAAH-UHFFFAOYSA-N
MW185.97 g/mol
LogP0.21
Rot. Bonds2

About (4-ethyl-2,6-difluorophenyl)boronic acid

(4-ethyl-2,6-difluorophenyl)boronic acid (PubChem CID 135395616) has the molecular formula C8H9BF2O2 and a molecular weight of 185.97 g/mol. Its IUPAC name is (4-ethyl-2,6-difluorophenyl)boronic acid.

Molecular Properties

Compound Name(4-ethyl-2,6-difluorophenyl)boronic acid
PubChem CID135395616
Molecular FormulaC8H9BF2O2
Molecular Weight185.97 g/mol
Exact Mass186.07
IUPAC Name(4-ethyl-2,6-difluorophenyl)boronic acid
SMILESCCc1cc(F)c(B(O)O)c(F)c1
InChIInChI=1S/C8H9BF2O2/c1-2-5-3-6(10)8(9(12)13)7(11)4-5/h3-4,12-13H,2H2,1H3
InChIKeyDHUHTTQSXYKAAH-UHFFFAOYSA-N
XLogP0.21
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.97
LogP ≤ 50.21
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 (4-ethyl-2,6-difluorophenyl)boronic acid?
The IUPAC name of (4-ethyl-2,6-difluorophenyl)boronic acid (CID 135395616) is (4-ethyl-2,6-difluorophenyl)boronic acid.
What is the SMILES notation for (4-ethyl-2,6-difluorophenyl)boronic acid?
The canonical SMILES for (4-ethyl-2,6-difluorophenyl)boronic acid is CCc1cc(F)c(B(O)O)c(F)c1.
What is the InChIKey of (4-ethyl-2,6-difluorophenyl)boronic acid?
The InChIKey is DHUHTTQSXYKAAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9BF2O2/c1-2-5-3-6(10)8(9(12)13)7(11)4-5/h3-4,12-13H,2H2,1H3.
What are the key properties of (4-ethyl-2,6-difluorophenyl)boronic acid?
(4-ethyl-2,6-difluorophenyl)boronic acid has a molecular weight of 185.97 g/mol, XLogP of 0.21, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethyl-2,6-difluorophenyl)boronic acid is sourced from PubChem (CID 135395616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).