10-(2,6-difluorophenyl)benzo[b][1,4]benzoxaborinine-1,9-diol

C18H11BF2O3 — CID 147297980

IUPAC10-(2,6-difluorophenyl)benzo[b][1,4]benzoxaborinine-1,9-diol
SMILESOc1cccc2c1B(c1c(F)cccc1F)c1c(O)cccc1O2
InChIInChI=1S/C18H11BF2O3/c20-10-4-1-5-11(21)16(10)19-17-12(22)6-2-8-14(17)24-15-9-3-7-13(23)18(15)19/h1-9,22-23H
InChIKeyCVMSLWNMFDJVJI-UHFFFAOYSA-N
MW324.09 g/mol
LogP2.00
Rot. Bonds1

About 10-(2,6-difluorophenyl)benzo[b][1,4]benzoxaborinine-1,9-diol

10-(2,6-difluorophenyl)benzo[b][1,4]benzoxaborinine-1,9-diol (PubChem CID 147297980) has the molecular formula C18H11BF2O3 and a molecular weight of 324.09 g/mol. Its IUPAC name is 10-(2,6-difluorophenyl)benzo[b][1,4]benzoxaborinine-1,9-diol.

Molecular Properties

Compound Name10-(2,6-difluorophenyl)benzo[b][1,4]benzoxaborinine-1,9-diol
PubChem CID147297980
Molecular FormulaC18H11BF2O3
Molecular Weight324.09 g/mol
Exact Mass324.08
IUPAC Name10-(2,6-difluorophenyl)benzo[b][1,4]benzoxaborinine-1,9-diol
SMILESOc1cccc2c1B(c1c(F)cccc1F)c1c(O)cccc1O2
InChIInChI=1S/C18H11BF2O3/c20-10-4-1-5-11(21)16(10)19-17-12(22)6-2-8-14(17)24-15-9-3-7-13(23)18(15)19/h1-9,22-23H
InChIKeyCVMSLWNMFDJVJI-UHFFFAOYSA-N
XLogP2.00
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.09
LogP ≤ 52.00
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 10-(2,6-difluorophenyl)benzo[b][1,4]benzoxaborinine-1,9-diol?
The IUPAC name of 10-(2,6-difluorophenyl)benzo[b][1,4]benzoxaborinine-1,9-diol (CID 147297980) is 10-(2,6-difluorophenyl)benzo[b][1,4]benzoxaborinine-1,9-diol.
What is the SMILES notation for 10-(2,6-difluorophenyl)benzo[b][1,4]benzoxaborinine-1,9-diol?
The canonical SMILES for 10-(2,6-difluorophenyl)benzo[b][1,4]benzoxaborinine-1,9-diol is Oc1cccc2c1B(c1c(F)cccc1F)c1c(O)cccc1O2.
What is the InChIKey of 10-(2,6-difluorophenyl)benzo[b][1,4]benzoxaborinine-1,9-diol?
The InChIKey is CVMSLWNMFDJVJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11BF2O3/c20-10-4-1-5-11(21)16(10)19-17-12(22)6-2-8-14(17)24-15-9-3-7-13(23)18(15)19/h1-9,22-23H.
What are the key properties of 10-(2,6-difluorophenyl)benzo[b][1,4]benzoxaborinine-1,9-diol?
10-(2,6-difluorophenyl)benzo[b][1,4]benzoxaborinine-1,9-diol has a molecular weight of 324.09 g/mol, XLogP of 2.00, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(2,6-difluorophenyl)benzo[b][1,4]benzoxaborinine-1,9-diol is sourced from PubChem (CID 147297980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).