[[2-(5-bromo-2,2-difluoro-1,3-benzodioxol-4-yl)-2-hydroxyethyl]-methylboranyl]formonitrile

C11H9BBrF2NO3 — CID 142279500

IUPAC[[2-(5-bromo-2,2-difluoro-1,3-benzodioxol-4-yl)-2-hydroxyethyl]-methylboranyl]formonitrile
SMILESCB(C#N)CC(O)c1c(Br)ccc2c1OC(F)(F)O2
InChIInChI=1S/C11H9BBrF2NO3/c1-12(5-16)4-7(17)9-6(13)2-3-8-10(9)19-11(14,15)18-8/h2-3,7,17H,4H2,1H3
InChIKeyUVGYWORFZRCZBE-UHFFFAOYSA-N
MW331.91 g/mol
LogP2.99
Rot. Bonds3

About [[2-(5-bromo-2,2-difluoro-1,3-benzodioxol-4-yl)-2-hydroxyethyl]-methylboranyl]formonitrile

[[2-(5-bromo-2,2-difluoro-1,3-benzodioxol-4-yl)-2-hydroxyethyl]-methylboranyl]formonitrile (PubChem CID 142279500) has the molecular formula C11H9BBrF2NO3 and a molecular weight of 331.91 g/mol. Its IUPAC name is [[2-(5-bromo-2,2-difluoro-1,3-benzodioxol-4-yl)-2-hydroxyethyl]-methylboranyl]formonitrile.

Molecular Properties

Compound Name[[2-(5-bromo-2,2-difluoro-1,3-benzodioxol-4-yl)-2-hydroxyethyl]-methylboranyl]formonitrile
PubChem CID142279500
Molecular FormulaC11H9BBrF2NO3
Molecular Weight331.91 g/mol
Exact Mass330.98
IUPAC Name[[2-(5-bromo-2,2-difluoro-1,3-benzodioxol-4-yl)-2-hydroxyethyl]-methylboranyl]formonitrile
SMILESCB(C#N)CC(O)c1c(Br)ccc2c1OC(F)(F)O2
InChIInChI=1S/C11H9BBrF2NO3/c1-12(5-16)4-7(17)9-6(13)2-3-8-10(9)19-11(14,15)18-8/h2-3,7,17H,4H2,1H3
InChIKeyUVGYWORFZRCZBE-UHFFFAOYSA-N
XLogP2.99
TPSA62.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.91
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 [[2-(5-bromo-2,2-difluoro-1,3-benzodioxol-4-yl)-2-hydroxyethyl]-methylboranyl]formonitrile?
The IUPAC name of [[2-(5-bromo-2,2-difluoro-1,3-benzodioxol-4-yl)-2-hydroxyethyl]-methylboranyl]formonitrile (CID 142279500) is [[2-(5-bromo-2,2-difluoro-1,3-benzodioxol-4-yl)-2-hydroxyethyl]-methylboranyl]formonitrile.
What is the SMILES notation for [[2-(5-bromo-2,2-difluoro-1,3-benzodioxol-4-yl)-2-hydroxyethyl]-methylboranyl]formonitrile?
The canonical SMILES for [[2-(5-bromo-2,2-difluoro-1,3-benzodioxol-4-yl)-2-hydroxyethyl]-methylboranyl]formonitrile is CB(C#N)CC(O)c1c(Br)ccc2c1OC(F)(F)O2.
What is the InChIKey of [[2-(5-bromo-2,2-difluoro-1,3-benzodioxol-4-yl)-2-hydroxyethyl]-methylboranyl]formonitrile?
The InChIKey is UVGYWORFZRCZBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BBrF2NO3/c1-12(5-16)4-7(17)9-6(13)2-3-8-10(9)19-11(14,15)18-8/h2-3,7,17H,4H2,1H3.
What are the key properties of [[2-(5-bromo-2,2-difluoro-1,3-benzodioxol-4-yl)-2-hydroxyethyl]-methylboranyl]formonitrile?
[[2-(5-bromo-2,2-difluoro-1,3-benzodioxol-4-yl)-2-hydroxyethyl]-methylboranyl]formonitrile has a molecular weight of 331.91 g/mol, XLogP of 2.99, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [[2-(5-bromo-2,2-difluoro-1,3-benzodioxol-4-yl)-2-hydroxyethyl]-methylboranyl]formonitrile is sourced from PubChem (CID 142279500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).