(3,4-difluorophenyl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid

C12H17BF2O3 — CID 90008254

IUPAC(3,4-difluorophenyl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid
SMILESCC(C)(O)C(C)(C)OB(O)c1ccc(F)c(F)c1
InChIInChI=1S/C12H17BF2O3/c1-11(2,16)12(3,4)18-13(17)8-5-6-9(14)10(15)7-8/h5-7,16-17H,1-4H3
InChIKeyFPRGQUIHAGOPMP-UHFFFAOYSA-N
MW258.07 g/mol
LogP1.22
Rot. Bonds4

About (3,4-difluorophenyl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid

(3,4-difluorophenyl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid (PubChem CID 90008254) has the molecular formula C12H17BF2O3 and a molecular weight of 258.07 g/mol. Its IUPAC name is (3,4-difluorophenyl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid.

Molecular Properties

Compound Name(3,4-difluorophenyl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid
PubChem CID90008254
Molecular FormulaC12H17BF2O3
Molecular Weight258.07 g/mol
Exact Mass258.12
IUPAC Name(3,4-difluorophenyl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid
SMILESCC(C)(O)C(C)(C)OB(O)c1ccc(F)c(F)c1
InChIInChI=1S/C12H17BF2O3/c1-11(2,16)12(3,4)18-13(17)8-5-6-9(14)10(15)7-8/h5-7,16-17H,1-4H3
InChIKeyFPRGQUIHAGOPMP-UHFFFAOYSA-N
XLogP1.22
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.07
LogP ≤ 51.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 (3,4-difluorophenyl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid?
The IUPAC name of (3,4-difluorophenyl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid (CID 90008254) is (3,4-difluorophenyl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid.
What is the SMILES notation for (3,4-difluorophenyl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid?
The canonical SMILES for (3,4-difluorophenyl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid is CC(C)(O)C(C)(C)OB(O)c1ccc(F)c(F)c1.
What is the InChIKey of (3,4-difluorophenyl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid?
The InChIKey is FPRGQUIHAGOPMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BF2O3/c1-11(2,16)12(3,4)18-13(17)8-5-6-9(14)10(15)7-8/h5-7,16-17H,1-4H3.
What are the key properties of (3,4-difluorophenyl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid?
(3,4-difluorophenyl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid has a molecular weight of 258.07 g/mol, XLogP of 1.22, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-difluorophenyl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid is sourced from PubChem (CID 90008254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).