diethoxy-[(E)-2-(3-fluorophenyl)ethenyl]borane

C12H16BFO2 — CID 135076651

IUPACdiethoxy-[(E)-2-(3-fluorophenyl)ethenyl]borane
SMILESCCOB(/C=C/c1cccc(F)c1)OCC
InChIInChI=1S/C12H16BFO2/c1-3-15-13(16-4-2)9-8-11-6-5-7-12(14)10-11/h5-10H,3-4H2,1-2H3/b9-8+
InChIKeyIKPSCUXACFGWFT-CMDGGOBGSA-N
MW222.07 g/mol
LogP2.94
Rot. Bonds6

About diethoxy-[(E)-2-(3-fluorophenyl)ethenyl]borane

diethoxy-[(E)-2-(3-fluorophenyl)ethenyl]borane (PubChem CID 135076651) has the molecular formula C12H16BFO2 and a molecular weight of 222.07 g/mol. Its IUPAC name is diethoxy-[(E)-2-(3-fluorophenyl)ethenyl]borane.

Molecular Properties

Compound Namediethoxy-[(E)-2-(3-fluorophenyl)ethenyl]borane
PubChem CID135076651
Molecular FormulaC12H16BFO2
Molecular Weight222.07 g/mol
Exact Mass222.12
IUPAC Namediethoxy-[(E)-2-(3-fluorophenyl)ethenyl]borane
SMILESCCOB(/C=C/c1cccc(F)c1)OCC
InChIInChI=1S/C12H16BFO2/c1-3-15-13(16-4-2)9-8-11-6-5-7-12(14)10-11/h5-10H,3-4H2,1-2H3/b9-8+
InChIKeyIKPSCUXACFGWFT-CMDGGOBGSA-N
XLogP2.94
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.07
LogP ≤ 52.94
H-Bond Donors ≤ 50
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 diethoxy-[(E)-2-(3-fluorophenyl)ethenyl]borane?
The IUPAC name of diethoxy-[(E)-2-(3-fluorophenyl)ethenyl]borane (CID 135076651) is diethoxy-[(E)-2-(3-fluorophenyl)ethenyl]borane.
What is the SMILES notation for diethoxy-[(E)-2-(3-fluorophenyl)ethenyl]borane?
The canonical SMILES for diethoxy-[(E)-2-(3-fluorophenyl)ethenyl]borane is CCOB(/C=C/c1cccc(F)c1)OCC.
What is the InChIKey of diethoxy-[(E)-2-(3-fluorophenyl)ethenyl]borane?
The InChIKey is IKPSCUXACFGWFT-CMDGGOBGSA-N. The full InChI is InChI=1S/C12H16BFO2/c1-3-15-13(16-4-2)9-8-11-6-5-7-12(14)10-11/h5-10H,3-4H2,1-2H3/b9-8+.
What are the key properties of diethoxy-[(E)-2-(3-fluorophenyl)ethenyl]borane?
diethoxy-[(E)-2-(3-fluorophenyl)ethenyl]borane has a molecular weight of 222.07 g/mol, XLogP of 2.94, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for diethoxy-[(E)-2-(3-fluorophenyl)ethenyl]borane is sourced from PubChem (CID 135076651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).