[2,5-difluoro-4-[hydroxy-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyboranyl]phenyl]boronic acid

C12H18B2F2O5 — CID 56844620

IUPAC[2,5-difluoro-4-[hydroxy-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyboranyl]phenyl]boronic acid
SMILESCC(C)(O)C(C)(C)OB(O)c1cc(F)c(B(O)O)cc1F
InChIInChI=1S/C12H18B2F2O5/c1-11(2,17)12(3,4)21-14(20)8-6-9(15)7(13(18)19)5-10(8)16/h5-6,17-20H,1-4H3
InChIKeyXUGCPRPZPVJKOT-UHFFFAOYSA-N
MW301.89 g/mol
LogP-1.10
Rot. Bonds5

About [2,5-difluoro-4-[hydroxy-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyboranyl]phenyl]boronic acid

[2,5-difluoro-4-[hydroxy-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyboranyl]phenyl]boronic acid (PubChem CID 56844620) has the molecular formula C12H18B2F2O5 and a molecular weight of 301.89 g/mol. Its IUPAC name is [2,5-difluoro-4-[hydroxy-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyboranyl]phenyl]boronic acid.

Molecular Properties

Compound Name[2,5-difluoro-4-[hydroxy-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyboranyl]phenyl]boronic acid
PubChem CID56844620
Molecular FormulaC12H18B2F2O5
Molecular Weight301.89 g/mol
Exact Mass302.13
IUPAC Name[2,5-difluoro-4-[hydroxy-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyboranyl]phenyl]boronic acid
SMILESCC(C)(O)C(C)(C)OB(O)c1cc(F)c(B(O)O)cc1F
InChIInChI=1S/C12H18B2F2O5/c1-11(2,17)12(3,4)21-14(20)8-6-9(15)7(13(18)19)5-10(8)16/h5-6,17-20H,1-4H3
InChIKeyXUGCPRPZPVJKOT-UHFFFAOYSA-N
XLogP-1.10
TPSA90.15 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.89
LogP ≤ 5-1.10
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 [2,5-difluoro-4-[hydroxy-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyboranyl]phenyl]boronic acid?
The IUPAC name of [2,5-difluoro-4-[hydroxy-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyboranyl]phenyl]boronic acid (CID 56844620) is [2,5-difluoro-4-[hydroxy-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyboranyl]phenyl]boronic acid.
What is the SMILES notation for [2,5-difluoro-4-[hydroxy-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyboranyl]phenyl]boronic acid?
The canonical SMILES for [2,5-difluoro-4-[hydroxy-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyboranyl]phenyl]boronic acid is CC(C)(O)C(C)(C)OB(O)c1cc(F)c(B(O)O)cc1F.
What is the InChIKey of [2,5-difluoro-4-[hydroxy-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyboranyl]phenyl]boronic acid?
The InChIKey is XUGCPRPZPVJKOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18B2F2O5/c1-11(2,17)12(3,4)21-14(20)8-6-9(15)7(13(18)19)5-10(8)16/h5-6,17-20H,1-4H3.
What are the key properties of [2,5-difluoro-4-[hydroxy-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyboranyl]phenyl]boronic acid?
[2,5-difluoro-4-[hydroxy-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyboranyl]phenyl]boronic acid has a molecular weight of 301.89 g/mol, XLogP of -1.10, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2,5-difluoro-4-[hydroxy-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyboranyl]phenyl]boronic acid is sourced from PubChem (CID 56844620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).