[4-(3,5-ditert-butylphenyl)-2,3,5,6-tetrafluorophenoxy]boronic acid

C20H23BF4O3 — CID 175569295

IUPAC[4-(3,5-ditert-butylphenyl)-2,3,5,6-tetrafluorophenoxy]boronic acid
SMILESCC(C)(C)c1cc(-c2c(F)c(F)c(OB(O)O)c(F)c2F)cc(C(C)(C)C)c1
InChIInChI=1S/C20H23BF4O3/c1-19(2,3)11-7-10(8-12(9-11)20(4,5)6)13-14(22)16(24)18(28-21(26)27)17(25)15(13)23/h7-9,26-27H,1-6H3
InChIKeyBAAOMQCFRMAJKC-UHFFFAOYSA-N
MW398.21 g/mol
LogP4.85
Rot. Bonds3

About [4-(3,5-ditert-butylphenyl)-2,3,5,6-tetrafluorophenoxy]boronic acid

[4-(3,5-ditert-butylphenyl)-2,3,5,6-tetrafluorophenoxy]boronic acid (PubChem CID 175569295) has the molecular formula C20H23BF4O3 and a molecular weight of 398.21 g/mol. Its IUPAC name is [4-(3,5-ditert-butylphenyl)-2,3,5,6-tetrafluorophenoxy]boronic acid.

Molecular Properties

Compound Name[4-(3,5-ditert-butylphenyl)-2,3,5,6-tetrafluorophenoxy]boronic acid
PubChem CID175569295
Molecular FormulaC20H23BF4O3
Molecular Weight398.21 g/mol
Exact Mass398.17
IUPAC Name[4-(3,5-ditert-butylphenyl)-2,3,5,6-tetrafluorophenoxy]boronic acid
SMILESCC(C)(C)c1cc(-c2c(F)c(F)c(OB(O)O)c(F)c2F)cc(C(C)(C)C)c1
InChIInChI=1S/C20H23BF4O3/c1-19(2,3)11-7-10(8-12(9-11)20(4,5)6)13-14(22)16(24)18(28-21(26)27)17(25)15(13)23/h7-9,26-27H,1-6H3
InChIKeyBAAOMQCFRMAJKC-UHFFFAOYSA-N
XLogP4.85
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.21
LogP ≤ 54.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-(3,5-ditert-butylphenyl)-2,3,5,6-tetrafluorophenoxy]boronic acid?
The IUPAC name of [4-(3,5-ditert-butylphenyl)-2,3,5,6-tetrafluorophenoxy]boronic acid (CID 175569295) is [4-(3,5-ditert-butylphenyl)-2,3,5,6-tetrafluorophenoxy]boronic acid.
What is the SMILES notation for [4-(3,5-ditert-butylphenyl)-2,3,5,6-tetrafluorophenoxy]boronic acid?
The canonical SMILES for [4-(3,5-ditert-butylphenyl)-2,3,5,6-tetrafluorophenoxy]boronic acid is CC(C)(C)c1cc(-c2c(F)c(F)c(OB(O)O)c(F)c2F)cc(C(C)(C)C)c1.
What is the InChIKey of [4-(3,5-ditert-butylphenyl)-2,3,5,6-tetrafluorophenoxy]boronic acid?
The InChIKey is BAAOMQCFRMAJKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23BF4O3/c1-19(2,3)11-7-10(8-12(9-11)20(4,5)6)13-14(22)16(24)18(28-21(26)27)17(25)15(13)23/h7-9,26-27H,1-6H3.
What are the key properties of [4-(3,5-ditert-butylphenyl)-2,3,5,6-tetrafluorophenoxy]boronic acid?
[4-(3,5-ditert-butylphenyl)-2,3,5,6-tetrafluorophenoxy]boronic acid has a molecular weight of 398.21 g/mol, XLogP of 4.85, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3,5-ditert-butylphenyl)-2,3,5,6-tetrafluorophenoxy]boronic acid is sourced from PubChem (CID 175569295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).