[5-(2,2-dimethylpropyl)-2,4-difluorophenyl]boronic acid

C11H15BF2O2 — CID 158120575

IUPAC[5-(2,2-dimethylpropyl)-2,4-difluorophenyl]boronic acid
SMILESCC(C)(C)Cc1cc(B(O)O)c(F)cc1F
InChIInChI=1S/C11H15BF2O2/c1-11(2,3)6-7-4-8(12(15)16)10(14)5-9(7)13/h4-5,15-16H,6H2,1-3H3
InChIKeyGZZINGIBQZRQTB-UHFFFAOYSA-N
MW228.05 g/mol
LogP1.23
Rot. Bonds2

About [5-(2,2-dimethylpropyl)-2,4-difluorophenyl]boronic acid

[5-(2,2-dimethylpropyl)-2,4-difluorophenyl]boronic acid (PubChem CID 158120575) has the molecular formula C11H15BF2O2 and a molecular weight of 228.05 g/mol. Its IUPAC name is [5-(2,2-dimethylpropyl)-2,4-difluorophenyl]boronic acid.

Molecular Properties

Compound Name[5-(2,2-dimethylpropyl)-2,4-difluorophenyl]boronic acid
PubChem CID158120575
Molecular FormulaC11H15BF2O2
Molecular Weight228.05 g/mol
Exact Mass228.11
IUPAC Name[5-(2,2-dimethylpropyl)-2,4-difluorophenyl]boronic acid
SMILESCC(C)(C)Cc1cc(B(O)O)c(F)cc1F
InChIInChI=1S/C11H15BF2O2/c1-11(2,3)6-7-4-8(12(15)16)10(14)5-9(7)13/h4-5,15-16H,6H2,1-3H3
InChIKeyGZZINGIBQZRQTB-UHFFFAOYSA-N
XLogP1.23
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.05
LogP ≤ 51.23
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 [5-(2,2-dimethylpropyl)-2,4-difluorophenyl]boronic acid?
The IUPAC name of [5-(2,2-dimethylpropyl)-2,4-difluorophenyl]boronic acid (CID 158120575) is [5-(2,2-dimethylpropyl)-2,4-difluorophenyl]boronic acid.
What is the SMILES notation for [5-(2,2-dimethylpropyl)-2,4-difluorophenyl]boronic acid?
The canonical SMILES for [5-(2,2-dimethylpropyl)-2,4-difluorophenyl]boronic acid is CC(C)(C)Cc1cc(B(O)O)c(F)cc1F.
What is the InChIKey of [5-(2,2-dimethylpropyl)-2,4-difluorophenyl]boronic acid?
The InChIKey is GZZINGIBQZRQTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15BF2O2/c1-11(2,3)6-7-4-8(12(15)16)10(14)5-9(7)13/h4-5,15-16H,6H2,1-3H3.
What are the key properties of [5-(2,2-dimethylpropyl)-2,4-difluorophenyl]boronic acid?
[5-(2,2-dimethylpropyl)-2,4-difluorophenyl]boronic acid has a molecular weight of 228.05 g/mol, XLogP of 1.23, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(2,2-dimethylpropyl)-2,4-difluorophenyl]boronic acid is sourced from PubChem (CID 158120575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).