2-(3-bromo-4-fluorophenyl)-2-trimethylsilyloxypropanenitrile

C12H15BrFNOSi — CID 10980006

IUPAC2-(3-bromo-4-fluorophenyl)-2-trimethylsilyloxypropanenitrile
SMILESCC(C#N)(O[Si](C)(C)C)c1ccc(F)c(Br)c1
InChIInChI=1S/C12H15BrFNOSi/c1-12(8-15,16-17(2,3)4)9-5-6-11(14)10(13)7-9/h5-7H,1-4H3
InChIKeyVHFJVGOCKGBQPL-UHFFFAOYSA-N
MW316.25 g/mol
LogP4.18
Rot. Bonds3

About 2-(3-bromo-4-fluorophenyl)-2-trimethylsilyloxypropanenitrile

2-(3-bromo-4-fluorophenyl)-2-trimethylsilyloxypropanenitrile (PubChem CID 10980006) has the molecular formula C12H15BrFNOSi and a molecular weight of 316.25 g/mol. Its IUPAC name is 2-(3-bromo-4-fluorophenyl)-2-trimethylsilyloxypropanenitrile.

Molecular Properties

Compound Name2-(3-bromo-4-fluorophenyl)-2-trimethylsilyloxypropanenitrile
PubChem CID10980006
Molecular FormulaC12H15BrFNOSi
Molecular Weight316.25 g/mol
Exact Mass315.01
IUPAC Name2-(3-bromo-4-fluorophenyl)-2-trimethylsilyloxypropanenitrile
SMILESCC(C#N)(O[Si](C)(C)C)c1ccc(F)c(Br)c1
InChIInChI=1S/C12H15BrFNOSi/c1-12(8-15,16-17(2,3)4)9-5-6-11(14)10(13)7-9/h5-7H,1-4H3
InChIKeyVHFJVGOCKGBQPL-UHFFFAOYSA-N
XLogP4.18
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.25
LogP ≤ 54.18
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 2-(3-bromo-4-fluorophenyl)-2-trimethylsilyloxypropanenitrile?
The IUPAC name of 2-(3-bromo-4-fluorophenyl)-2-trimethylsilyloxypropanenitrile (CID 10980006) is 2-(3-bromo-4-fluorophenyl)-2-trimethylsilyloxypropanenitrile.
What is the SMILES notation for 2-(3-bromo-4-fluorophenyl)-2-trimethylsilyloxypropanenitrile?
The canonical SMILES for 2-(3-bromo-4-fluorophenyl)-2-trimethylsilyloxypropanenitrile is CC(C#N)(O[Si](C)(C)C)c1ccc(F)c(Br)c1.
What is the InChIKey of 2-(3-bromo-4-fluorophenyl)-2-trimethylsilyloxypropanenitrile?
The InChIKey is VHFJVGOCKGBQPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrFNOSi/c1-12(8-15,16-17(2,3)4)9-5-6-11(14)10(13)7-9/h5-7H,1-4H3.
What are the key properties of 2-(3-bromo-4-fluorophenyl)-2-trimethylsilyloxypropanenitrile?
2-(3-bromo-4-fluorophenyl)-2-trimethylsilyloxypropanenitrile has a molecular weight of 316.25 g/mol, XLogP of 4.18, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-4-fluorophenyl)-2-trimethylsilyloxypropanenitrile is sourced from PubChem (CID 10980006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).