5-fluoro-1-(4-fluorophenyl)-3H-2,1-benzoxaborole

C13H9BF2O — CID 11845941

IUPAC5-fluoro-1-(4-fluorophenyl)-3H-2,1-benzoxaborole
SMILESFc1ccc(B2OCc3cc(F)ccc32)cc1
InChIInChI=1S/C13H9BF2O/c15-11-3-1-10(2-4-11)14-13-6-5-12(16)7-9(13)8-17-14/h1-7H,8H2
InChIKeyQYNOMSGBLWOQHI-UHFFFAOYSA-N
MW230.02 g/mol
LogP1.60
Rot. Bonds1

About 5-fluoro-1-(4-fluorophenyl)-3H-2,1-benzoxaborole

5-fluoro-1-(4-fluorophenyl)-3H-2,1-benzoxaborole (PubChem CID 11845941) has the molecular formula C13H9BF2O and a molecular weight of 230.02 g/mol. Its IUPAC name is 5-fluoro-1-(4-fluorophenyl)-3H-2,1-benzoxaborole.

Molecular Properties

Compound Name5-fluoro-1-(4-fluorophenyl)-3H-2,1-benzoxaborole
PubChem CID11845941
Molecular FormulaC13H9BF2O
Molecular Weight230.02 g/mol
Exact Mass230.07
IUPAC Name5-fluoro-1-(4-fluorophenyl)-3H-2,1-benzoxaborole
SMILESFc1ccc(B2OCc3cc(F)ccc32)cc1
InChIInChI=1S/C13H9BF2O/c15-11-3-1-10(2-4-11)14-13-6-5-12(16)7-9(13)8-17-14/h1-7H,8H2
InChIKeyQYNOMSGBLWOQHI-UHFFFAOYSA-N
XLogP1.60
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.02
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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-(4-fluorophenyl)-3H-2,1-benzoxaborole?
The IUPAC name of 5-fluoro-1-(4-fluorophenyl)-3H-2,1-benzoxaborole (CID 11845941) is 5-fluoro-1-(4-fluorophenyl)-3H-2,1-benzoxaborole.
What is the SMILES notation for 5-fluoro-1-(4-fluorophenyl)-3H-2,1-benzoxaborole?
The canonical SMILES for 5-fluoro-1-(4-fluorophenyl)-3H-2,1-benzoxaborole is Fc1ccc(B2OCc3cc(F)ccc32)cc1.
What is the InChIKey of 5-fluoro-1-(4-fluorophenyl)-3H-2,1-benzoxaborole?
The InChIKey is QYNOMSGBLWOQHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BF2O/c15-11-3-1-10(2-4-11)14-13-6-5-12(16)7-9(13)8-17-14/h1-7H,8H2.
What are the key properties of 5-fluoro-1-(4-fluorophenyl)-3H-2,1-benzoxaborole?
5-fluoro-1-(4-fluorophenyl)-3H-2,1-benzoxaborole has a molecular weight of 230.02 g/mol, XLogP of 1.60, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-1-(4-fluorophenyl)-3H-2,1-benzoxaborole is sourced from PubChem (CID 11845941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).