5-fluoro-1-(2-methoxy-5-methylphenyl)-3H-2,1-benzoxaborole

C15H14BFO2 — CID 24831187

IUPAC5-fluoro-1-(2-methoxy-5-methylphenyl)-3H-2,1-benzoxaborole
SMILESCOc1ccc(C)cc1B1OCc2cc(F)ccc21
InChIInChI=1S/C15H14BFO2/c1-10-3-6-15(18-2)14(7-10)16-13-5-4-12(17)8-11(13)9-19-16/h3-8H,9H2,1-2H3
InChIKeyIMPWPUUESLNZLF-UHFFFAOYSA-N
MW256.08 g/mol
LogP1.78
Rot. Bonds2

About 5-fluoro-1-(2-methoxy-5-methylphenyl)-3H-2,1-benzoxaborole

5-fluoro-1-(2-methoxy-5-methylphenyl)-3H-2,1-benzoxaborole (PubChem CID 24831187) has the molecular formula C15H14BFO2 and a molecular weight of 256.08 g/mol. Its IUPAC name is 5-fluoro-1-(2-methoxy-5-methylphenyl)-3H-2,1-benzoxaborole.

Molecular Properties

Compound Name5-fluoro-1-(2-methoxy-5-methylphenyl)-3H-2,1-benzoxaborole
PubChem CID24831187
Molecular FormulaC15H14BFO2
Molecular Weight256.08 g/mol
Exact Mass256.11
IUPAC Name5-fluoro-1-(2-methoxy-5-methylphenyl)-3H-2,1-benzoxaborole
SMILESCOc1ccc(C)cc1B1OCc2cc(F)ccc21
InChIInChI=1S/C15H14BFO2/c1-10-3-6-15(18-2)14(7-10)16-13-5-4-12(17)8-11(13)9-19-16/h3-8H,9H2,1-2H3
InChIKeyIMPWPUUESLNZLF-UHFFFAOYSA-N
XLogP1.78
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.08
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 5-fluoro-1-(2-methoxy-5-methylphenyl)-3H-2,1-benzoxaborole?
The IUPAC name of 5-fluoro-1-(2-methoxy-5-methylphenyl)-3H-2,1-benzoxaborole (CID 24831187) is 5-fluoro-1-(2-methoxy-5-methylphenyl)-3H-2,1-benzoxaborole.
What is the SMILES notation for 5-fluoro-1-(2-methoxy-5-methylphenyl)-3H-2,1-benzoxaborole?
The canonical SMILES for 5-fluoro-1-(2-methoxy-5-methylphenyl)-3H-2,1-benzoxaborole is COc1ccc(C)cc1B1OCc2cc(F)ccc21.
What is the InChIKey of 5-fluoro-1-(2-methoxy-5-methylphenyl)-3H-2,1-benzoxaborole?
The InChIKey is IMPWPUUESLNZLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BFO2/c1-10-3-6-15(18-2)14(7-10)16-13-5-4-12(17)8-11(13)9-19-16/h3-8H,9H2,1-2H3.
What are the key properties of 5-fluoro-1-(2-methoxy-5-methylphenyl)-3H-2,1-benzoxaborole?
5-fluoro-1-(2-methoxy-5-methylphenyl)-3H-2,1-benzoxaborole has a molecular weight of 256.08 g/mol, XLogP of 1.78, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-1-(2-methoxy-5-methylphenyl)-3H-2,1-benzoxaborole is sourced from PubChem (CID 24831187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).