(4-dimethoxyboranyl-5,6-difluoro-2,1,3-benzoxadiazol-7-yl)-dimethylborane

C10H12B2F2N2O3 — CID 71242199

IUPAC(4-dimethoxyboranyl-5,6-difluoro-2,1,3-benzoxadiazol-7-yl)-dimethylborane
SMILESCOB(OC)c1c(F)c(F)c(B(C)C)c2nonc12
InChIInChI=1S/C10H12B2F2N2O3/c1-11(2)5-7(13)8(14)6(12(17-3)18-4)10-9(5)15-19-16-10/h1-4H3
InChIKeyYXOJRUDTGQGRGN-UHFFFAOYSA-N
MW267.84 g/mol
LogP0.45
Rot. Bonds4

About (4-dimethoxyboranyl-5,6-difluoro-2,1,3-benzoxadiazol-7-yl)-dimethylborane

(4-dimethoxyboranyl-5,6-difluoro-2,1,3-benzoxadiazol-7-yl)-dimethylborane (PubChem CID 71242199) has the molecular formula C10H12B2F2N2O3 and a molecular weight of 267.84 g/mol. Its IUPAC name is (4-dimethoxyboranyl-5,6-difluoro-2,1,3-benzoxadiazol-7-yl)-dimethylborane.

Molecular Properties

Compound Name(4-dimethoxyboranyl-5,6-difluoro-2,1,3-benzoxadiazol-7-yl)-dimethylborane
PubChem CID71242199
Molecular FormulaC10H12B2F2N2O3
Molecular Weight267.84 g/mol
Exact Mass268.10
IUPAC Name(4-dimethoxyboranyl-5,6-difluoro-2,1,3-benzoxadiazol-7-yl)-dimethylborane
SMILESCOB(OC)c1c(F)c(F)c(B(C)C)c2nonc12
InChIInChI=1S/C10H12B2F2N2O3/c1-11(2)5-7(13)8(14)6(12(17-3)18-4)10-9(5)15-19-16-10/h1-4H3
InChIKeyYXOJRUDTGQGRGN-UHFFFAOYSA-N
XLogP0.45
TPSA57.38 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.84
LogP ≤ 50.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 (4-dimethoxyboranyl-5,6-difluoro-2,1,3-benzoxadiazol-7-yl)-dimethylborane?
The IUPAC name of (4-dimethoxyboranyl-5,6-difluoro-2,1,3-benzoxadiazol-7-yl)-dimethylborane (CID 71242199) is (4-dimethoxyboranyl-5,6-difluoro-2,1,3-benzoxadiazol-7-yl)-dimethylborane.
What is the SMILES notation for (4-dimethoxyboranyl-5,6-difluoro-2,1,3-benzoxadiazol-7-yl)-dimethylborane?
The canonical SMILES for (4-dimethoxyboranyl-5,6-difluoro-2,1,3-benzoxadiazol-7-yl)-dimethylborane is COB(OC)c1c(F)c(F)c(B(C)C)c2nonc12.
What is the InChIKey of (4-dimethoxyboranyl-5,6-difluoro-2,1,3-benzoxadiazol-7-yl)-dimethylborane?
The InChIKey is YXOJRUDTGQGRGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12B2F2N2O3/c1-11(2)5-7(13)8(14)6(12(17-3)18-4)10-9(5)15-19-16-10/h1-4H3.
What are the key properties of (4-dimethoxyboranyl-5,6-difluoro-2,1,3-benzoxadiazol-7-yl)-dimethylborane?
(4-dimethoxyboranyl-5,6-difluoro-2,1,3-benzoxadiazol-7-yl)-dimethylborane has a molecular weight of 267.84 g/mol, XLogP of 0.45, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-dimethoxyboranyl-5,6-difluoro-2,1,3-benzoxadiazol-7-yl)-dimethylborane is sourced from PubChem (CID 71242199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).