[3-fluoro-4-(2-methylpropoxy)phenyl]-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid

C16H26BFO4 — CID 66995283

IUPAC[3-fluoro-4-(2-methylpropoxy)phenyl]-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid
SMILESCC(C)COc1ccc(B(O)OC(C)(C)C(C)(C)O)cc1F
InChIInChI=1S/C16H26BFO4/c1-11(2)10-21-14-8-7-12(9-13(14)18)17(20)22-16(5,6)15(3,4)19/h7-9,11,19-20H,10H2,1-6H3
InChIKeyOAVZVXFPPABRRS-UHFFFAOYSA-N
MW312.19 g/mol
LogP2.11
Rot. Bonds7

About [3-fluoro-4-(2-methylpropoxy)phenyl]-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid

[3-fluoro-4-(2-methylpropoxy)phenyl]-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid (PubChem CID 66995283) has the molecular formula C16H26BFO4 and a molecular weight of 312.19 g/mol. Its IUPAC name is [3-fluoro-4-(2-methylpropoxy)phenyl]-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid.

Molecular Properties

Compound Name[3-fluoro-4-(2-methylpropoxy)phenyl]-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid
PubChem CID66995283
Molecular FormulaC16H26BFO4
Molecular Weight312.19 g/mol
Exact Mass312.19
IUPAC Name[3-fluoro-4-(2-methylpropoxy)phenyl]-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid
SMILESCC(C)COc1ccc(B(O)OC(C)(C)C(C)(C)O)cc1F
InChIInChI=1S/C16H26BFO4/c1-11(2)10-21-14-8-7-12(9-13(14)18)17(20)22-16(5,6)15(3,4)19/h7-9,11,19-20H,10H2,1-6H3
InChIKeyOAVZVXFPPABRRS-UHFFFAOYSA-N
XLogP2.11
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.19
LogP ≤ 52.11
H-Bond Donors ≤ 52
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-fluoro-4-(2-methylpropoxy)phenyl]-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid?
The IUPAC name of [3-fluoro-4-(2-methylpropoxy)phenyl]-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid (CID 66995283) is [3-fluoro-4-(2-methylpropoxy)phenyl]-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid.
What is the SMILES notation for [3-fluoro-4-(2-methylpropoxy)phenyl]-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid?
The canonical SMILES for [3-fluoro-4-(2-methylpropoxy)phenyl]-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid is CC(C)COc1ccc(B(O)OC(C)(C)C(C)(C)O)cc1F.
What is the InChIKey of [3-fluoro-4-(2-methylpropoxy)phenyl]-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid?
The InChIKey is OAVZVXFPPABRRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26BFO4/c1-11(2)10-21-14-8-7-12(9-13(14)18)17(20)22-16(5,6)15(3,4)19/h7-9,11,19-20H,10H2,1-6H3.
What are the key properties of [3-fluoro-4-(2-methylpropoxy)phenyl]-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid?
[3-fluoro-4-(2-methylpropoxy)phenyl]-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid has a molecular weight of 312.19 g/mol, XLogP of 2.11, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-fluoro-4-(2-methylpropoxy)phenyl]-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid is sourced from PubChem (CID 66995283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).