(3-fluorophenyl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid

C12H18BFO3 — CID 53393144

IUPAC(3-fluorophenyl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid
SMILESCC(C)(O)C(C)(C)OB(O)c1cccc(F)c1
InChIInChI=1S/C12H18BFO3/c1-11(2,15)12(3,4)17-13(16)9-6-5-7-10(14)8-9/h5-8,15-16H,1-4H3
InChIKeyODROFHPQGNXONV-UHFFFAOYSA-N
MW240.08 g/mol
LogP1.08
Rot. Bonds4

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

(3-fluorophenyl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid (PubChem CID 53393144) has the molecular formula C12H18BFO3 and a molecular weight of 240.08 g/mol. Its IUPAC name is (3-fluorophenyl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid.

Molecular Properties

Compound Name(3-fluorophenyl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid
PubChem CID53393144
Molecular FormulaC12H18BFO3
Molecular Weight240.08 g/mol
Exact Mass240.13
IUPAC Name(3-fluorophenyl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid
SMILESCC(C)(O)C(C)(C)OB(O)c1cccc(F)c1
InChIInChI=1S/C12H18BFO3/c1-11(2,15)12(3,4)17-13(16)9-6-5-7-10(14)8-9/h5-8,15-16H,1-4H3
InChIKeyODROFHPQGNXONV-UHFFFAOYSA-N
XLogP1.08
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.08
LogP ≤ 51.08
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-fluorophenyl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid?
The IUPAC name of (3-fluorophenyl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid (CID 53393144) is (3-fluorophenyl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid.
What is the SMILES notation for (3-fluorophenyl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid?
The canonical SMILES for (3-fluorophenyl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid is CC(C)(O)C(C)(C)OB(O)c1cccc(F)c1.
What is the InChIKey of (3-fluorophenyl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid?
The InChIKey is ODROFHPQGNXONV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BFO3/c1-11(2,15)12(3,4)17-13(16)9-6-5-7-10(14)8-9/h5-8,15-16H,1-4H3.
What are the key properties of (3-fluorophenyl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid?
(3-fluorophenyl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid has a molecular weight of 240.08 g/mol, XLogP of 1.08, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-fluorophenyl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid is sourced from PubChem (CID 53393144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).