2,3-dimethylbutane-2,3-diol;(4-fluorophenoxy)boronic acid

C12H20BFO5 — CID 175564646

IUPAC2,3-dimethylbutane-2,3-diol;(4-fluorophenoxy)boronic acid
SMILESCC(C)(O)C(C)(C)O.OB(O)Oc1ccc(F)cc1
InChIInChI=1S/C6H6BFO3.C6H14O2/c8-5-1-3-6(4-2-5)11-7(9)10;1-5(2,7)6(3,4)8/h1-4,9-10H;7-8H,1-4H3
InChIKeyKGTUPODWRRVAIC-UHFFFAOYSA-N
MW274.10 g/mol
LogP0.70
Rot. Bonds3

About 2,3-dimethylbutane-2,3-diol;(4-fluorophenoxy)boronic acid

2,3-dimethylbutane-2,3-diol;(4-fluorophenoxy)boronic acid (PubChem CID 175564646) has the molecular formula C12H20BFO5 and a molecular weight of 274.10 g/mol. Its IUPAC name is 2,3-dimethylbutane-2,3-diol;(4-fluorophenoxy)boronic acid.

Molecular Properties

Compound Name2,3-dimethylbutane-2,3-diol;(4-fluorophenoxy)boronic acid
PubChem CID175564646
Molecular FormulaC12H20BFO5
Molecular Weight274.10 g/mol
Exact Mass274.14
IUPAC Name2,3-dimethylbutane-2,3-diol;(4-fluorophenoxy)boronic acid
SMILESCC(C)(O)C(C)(C)O.OB(O)Oc1ccc(F)cc1
InChIInChI=1S/C6H6BFO3.C6H14O2/c8-5-1-3-6(4-2-5)11-7(9)10;1-5(2,7)6(3,4)8/h1-4,9-10H;7-8H,1-4H3
InChIKeyKGTUPODWRRVAIC-UHFFFAOYSA-N
XLogP0.70
TPSA90.15 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.10
LogP ≤ 50.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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-dimethylbutane-2,3-diol;(4-fluorophenoxy)boronic acid?
The IUPAC name of 2,3-dimethylbutane-2,3-diol;(4-fluorophenoxy)boronic acid (CID 175564646) is 2,3-dimethylbutane-2,3-diol;(4-fluorophenoxy)boronic acid.
What is the SMILES notation for 2,3-dimethylbutane-2,3-diol;(4-fluorophenoxy)boronic acid?
The canonical SMILES for 2,3-dimethylbutane-2,3-diol;(4-fluorophenoxy)boronic acid is CC(C)(O)C(C)(C)O.OB(O)Oc1ccc(F)cc1.
What is the InChIKey of 2,3-dimethylbutane-2,3-diol;(4-fluorophenoxy)boronic acid?
The InChIKey is KGTUPODWRRVAIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6BFO3.C6H14O2/c8-5-1-3-6(4-2-5)11-7(9)10;1-5(2,7)6(3,4)8/h1-4,9-10H;7-8H,1-4H3.
What are the key properties of 2,3-dimethylbutane-2,3-diol;(4-fluorophenoxy)boronic acid?
2,3-dimethylbutane-2,3-diol;(4-fluorophenoxy)boronic acid has a molecular weight of 274.10 g/mol, XLogP of 0.70, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethylbutane-2,3-diol;(4-fluorophenoxy)boronic acid is sourced from PubChem (CID 175564646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).