5-fluoro-1-hydroxy-6-phenyl-3H-2,1-benzoxaborole

C13H10BFO2 — CID 140829359

IUPAC5-fluoro-1-hydroxy-6-phenyl-3H-2,1-benzoxaborole
SMILESOB1OCc2cc(F)c(-c3ccccc3)cc21
InChIInChI=1S/C13H10BFO2/c15-13-6-10-8-17-14(16)12(10)7-11(13)9-4-2-1-3-5-9/h1-7,16H,8H2
InChIKeyBOUBVWNSULLZDB-UHFFFAOYSA-N
MW228.03 g/mol
LogP1.71
Rot. Bonds1

About 5-fluoro-1-hydroxy-6-phenyl-3H-2,1-benzoxaborole

5-fluoro-1-hydroxy-6-phenyl-3H-2,1-benzoxaborole (PubChem CID 140829359) has the molecular formula C13H10BFO2 and a molecular weight of 228.03 g/mol. Its IUPAC name is 5-fluoro-1-hydroxy-6-phenyl-3H-2,1-benzoxaborole.

Molecular Properties

Compound Name5-fluoro-1-hydroxy-6-phenyl-3H-2,1-benzoxaborole
PubChem CID140829359
Molecular FormulaC13H10BFO2
Molecular Weight228.03 g/mol
Exact Mass228.08
IUPAC Name5-fluoro-1-hydroxy-6-phenyl-3H-2,1-benzoxaborole
SMILESOB1OCc2cc(F)c(-c3ccccc3)cc21
InChIInChI=1S/C13H10BFO2/c15-13-6-10-8-17-14(16)12(10)7-11(13)9-4-2-1-3-5-9/h1-7,16H,8H2
InChIKeyBOUBVWNSULLZDB-UHFFFAOYSA-N
XLogP1.71
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.03
LogP ≤ 51.71
H-Bond Donors ≤ 51
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-hydroxy-6-phenyl-3H-2,1-benzoxaborole?
The IUPAC name of 5-fluoro-1-hydroxy-6-phenyl-3H-2,1-benzoxaborole (CID 140829359) is 5-fluoro-1-hydroxy-6-phenyl-3H-2,1-benzoxaborole.
What is the SMILES notation for 5-fluoro-1-hydroxy-6-phenyl-3H-2,1-benzoxaborole?
The canonical SMILES for 5-fluoro-1-hydroxy-6-phenyl-3H-2,1-benzoxaborole is OB1OCc2cc(F)c(-c3ccccc3)cc21.
What is the InChIKey of 5-fluoro-1-hydroxy-6-phenyl-3H-2,1-benzoxaborole?
The InChIKey is BOUBVWNSULLZDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BFO2/c15-13-6-10-8-17-14(16)12(10)7-11(13)9-4-2-1-3-5-9/h1-7,16H,8H2.
What are the key properties of 5-fluoro-1-hydroxy-6-phenyl-3H-2,1-benzoxaborole?
5-fluoro-1-hydroxy-6-phenyl-3H-2,1-benzoxaborole has a molecular weight of 228.03 g/mol, XLogP of 1.71, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-1-hydroxy-6-phenyl-3H-2,1-benzoxaborole is sourced from PubChem (CID 140829359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).