4-trichlorosilylbutanenitrile;4-trifluorosilylbutanenitrile;hydrate

C8H14Cl3F3N2OSi2 — CID 161228348

IUPAC4-trichlorosilylbutanenitrile;4-trifluorosilylbutanenitrile;hydrate
SMILESN#CCCC[Si](Cl)(Cl)Cl.N#CCCC[Si](F)(F)F.O
InChIInChI=1S/C4H6Cl3NSi.C4H6F3NSi.H2O/c2*5-9(6,7)4-2-1-3-8;/h2*1-2,4H2;1H2
InChIKeyWJIQKLQBQHVTEW-UHFFFAOYSA-N
MW373.74 g/mol
LogP4.26
Rot. Bonds6

About 4-trichlorosilylbutanenitrile;4-trifluorosilylbutanenitrile;hydrate

4-trichlorosilylbutanenitrile;4-trifluorosilylbutanenitrile;hydrate (PubChem CID 161228348) has the molecular formula C8H14Cl3F3N2OSi2 and a molecular weight of 373.74 g/mol. Its IUPAC name is 4-trichlorosilylbutanenitrile;4-trifluorosilylbutanenitrile;hydrate.

Molecular Properties

Compound Name4-trichlorosilylbutanenitrile;4-trifluorosilylbutanenitrile;hydrate
PubChem CID161228348
Molecular FormulaC8H14Cl3F3N2OSi2
Molecular Weight373.74 g/mol
Exact Mass371.97
IUPAC Name4-trichlorosilylbutanenitrile;4-trifluorosilylbutanenitrile;hydrate
SMILESN#CCCC[Si](Cl)(Cl)Cl.N#CCCC[Si](F)(F)F.O
InChIInChI=1S/C4H6Cl3NSi.C4H6F3NSi.H2O/c2*5-9(6,7)4-2-1-3-8;/h2*1-2,4H2;1H2
InChIKeyWJIQKLQBQHVTEW-UHFFFAOYSA-N
XLogP4.26
TPSA79.08 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.74
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'silicon_halogen', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-trichlorosilylbutanenitrile;4-trifluorosilylbutanenitrile;hydrate?
The IUPAC name of 4-trichlorosilylbutanenitrile;4-trifluorosilylbutanenitrile;hydrate (CID 161228348) is 4-trichlorosilylbutanenitrile;4-trifluorosilylbutanenitrile;hydrate.
What is the SMILES notation for 4-trichlorosilylbutanenitrile;4-trifluorosilylbutanenitrile;hydrate?
The canonical SMILES for 4-trichlorosilylbutanenitrile;4-trifluorosilylbutanenitrile;hydrate is N#CCCC[Si](Cl)(Cl)Cl.N#CCCC[Si](F)(F)F.O.
What is the InChIKey of 4-trichlorosilylbutanenitrile;4-trifluorosilylbutanenitrile;hydrate?
The InChIKey is WJIQKLQBQHVTEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6Cl3NSi.C4H6F3NSi.H2O/c2*5-9(6,7)4-2-1-3-8;/h2*1-2,4H2;1H2.
What are the key properties of 4-trichlorosilylbutanenitrile;4-trifluorosilylbutanenitrile;hydrate?
4-trichlorosilylbutanenitrile;4-trifluorosilylbutanenitrile;hydrate has a molecular weight of 373.74 g/mol, XLogP of 4.26, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-trichlorosilylbutanenitrile;4-trifluorosilylbutanenitrile;hydrate is sourced from PubChem (CID 161228348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).