(3,5-difluoro-4-hydroxyphenyl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid

C12H17BF2O4 — CID 67256624

IUPAC(3,5-difluoro-4-hydroxyphenyl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid
SMILESCC(C)(O)C(C)(C)OB(O)c1cc(F)c(O)c(F)c1
InChIInChI=1S/C12H17BF2O4/c1-11(2,17)12(3,4)19-13(18)7-5-8(14)10(16)9(15)6-7/h5-6,16-18H,1-4H3
InChIKeyPGGXIBFYZDNRPH-UHFFFAOYSA-N
MW274.07 g/mol
LogP0.92
Rot. Bonds4

About (3,5-difluoro-4-hydroxyphenyl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid

(3,5-difluoro-4-hydroxyphenyl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid (PubChem CID 67256624) has the molecular formula C12H17BF2O4 and a molecular weight of 274.07 g/mol. Its IUPAC name is (3,5-difluoro-4-hydroxyphenyl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid.

Molecular Properties

Compound Name(3,5-difluoro-4-hydroxyphenyl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid
PubChem CID67256624
Molecular FormulaC12H17BF2O4
Molecular Weight274.07 g/mol
Exact Mass274.12
IUPAC Name(3,5-difluoro-4-hydroxyphenyl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid
SMILESCC(C)(O)C(C)(C)OB(O)c1cc(F)c(O)c(F)c1
InChIInChI=1S/C12H17BF2O4/c1-11(2,17)12(3,4)19-13(18)7-5-8(14)10(16)9(15)6-7/h5-6,16-18H,1-4H3
InChIKeyPGGXIBFYZDNRPH-UHFFFAOYSA-N
XLogP0.92
TPSA69.92 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.07
LogP ≤ 50.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-difluoro-4-hydroxyphenyl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid?
The IUPAC name of (3,5-difluoro-4-hydroxyphenyl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid (CID 67256624) is (3,5-difluoro-4-hydroxyphenyl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid.
What is the SMILES notation for (3,5-difluoro-4-hydroxyphenyl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid?
The canonical SMILES for (3,5-difluoro-4-hydroxyphenyl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid is CC(C)(O)C(C)(C)OB(O)c1cc(F)c(O)c(F)c1.
What is the InChIKey of (3,5-difluoro-4-hydroxyphenyl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid?
The InChIKey is PGGXIBFYZDNRPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BF2O4/c1-11(2,17)12(3,4)19-13(18)7-5-8(14)10(16)9(15)6-7/h5-6,16-18H,1-4H3.
What are the key properties of (3,5-difluoro-4-hydroxyphenyl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid?
(3,5-difluoro-4-hydroxyphenyl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid has a molecular weight of 274.07 g/mol, XLogP of 0.92, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-difluoro-4-hydroxyphenyl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid is sourced from PubChem (CID 67256624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).