(3,5-ditert-butyl-4-fluorophenyl)boronic acid

C14H22BFO2 — CID 70872894

IUPAC(3,5-ditert-butyl-4-fluorophenyl)boronic acid
SMILESCC(C)(C)c1cc(B(O)O)cc(C(C)(C)C)c1F
InChIInChI=1S/C14H22BFO2/c1-13(2,3)10-7-9(15(17)18)8-11(12(10)16)14(4,5)6/h7-8,17-18H,1-6H3
InChIKeySEVGDJGRTDEVJT-UHFFFAOYSA-N
MW252.14 g/mol
LogP2.10
Rot. Bonds1

About (3,5-ditert-butyl-4-fluorophenyl)boronic acid

(3,5-ditert-butyl-4-fluorophenyl)boronic acid (PubChem CID 70872894) has the molecular formula C14H22BFO2 and a molecular weight of 252.14 g/mol. Its IUPAC name is (3,5-ditert-butyl-4-fluorophenyl)boronic acid.

Molecular Properties

Compound Name(3,5-ditert-butyl-4-fluorophenyl)boronic acid
PubChem CID70872894
Molecular FormulaC14H22BFO2
Molecular Weight252.14 g/mol
Exact Mass252.17
IUPAC Name(3,5-ditert-butyl-4-fluorophenyl)boronic acid
SMILESCC(C)(C)c1cc(B(O)O)cc(C(C)(C)C)c1F
InChIInChI=1S/C14H22BFO2/c1-13(2,3)10-7-9(15(17)18)8-11(12(10)16)14(4,5)6/h7-8,17-18H,1-6H3
InChIKeySEVGDJGRTDEVJT-UHFFFAOYSA-N
XLogP2.10
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.14
LogP ≤ 52.10
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 (3,5-ditert-butyl-4-fluorophenyl)boronic acid?
The IUPAC name of (3,5-ditert-butyl-4-fluorophenyl)boronic acid (CID 70872894) is (3,5-ditert-butyl-4-fluorophenyl)boronic acid.
What is the SMILES notation for (3,5-ditert-butyl-4-fluorophenyl)boronic acid?
The canonical SMILES for (3,5-ditert-butyl-4-fluorophenyl)boronic acid is CC(C)(C)c1cc(B(O)O)cc(C(C)(C)C)c1F.
What is the InChIKey of (3,5-ditert-butyl-4-fluorophenyl)boronic acid?
The InChIKey is SEVGDJGRTDEVJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22BFO2/c1-13(2,3)10-7-9(15(17)18)8-11(12(10)16)14(4,5)6/h7-8,17-18H,1-6H3.
What are the key properties of (3,5-ditert-butyl-4-fluorophenyl)boronic acid?
(3,5-ditert-butyl-4-fluorophenyl)boronic acid has a molecular weight of 252.14 g/mol, XLogP of 2.10, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-ditert-butyl-4-fluorophenyl)boronic acid is sourced from PubChem (CID 70872894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).