2-[(4-fluorophenoxy)methyl]-3,3-dimethyl-2-trimethylsilyloxybutanenitrile

C16H24FNO2Si — CID 70512753

IUPAC2-[(4-fluorophenoxy)methyl]-3,3-dimethyl-2-trimethylsilyloxybutanenitrile
SMILESCC(C)(C)C(C#N)(COc1ccc(F)cc1)O[Si](C)(C)C
InChIInChI=1S/C16H24FNO2Si/c1-15(2,3)16(11-18,20-21(4,5)6)12-19-14-9-7-13(17)8-10-14/h7-10H,12H2,1-6H3
InChIKeyPDZPEDLCXFGBIG-UHFFFAOYSA-N
MW309.46 g/mol
LogP4.36
Rot. Bonds5

About 2-[(4-fluorophenoxy)methyl]-3,3-dimethyl-2-trimethylsilyloxybutanenitrile

2-[(4-fluorophenoxy)methyl]-3,3-dimethyl-2-trimethylsilyloxybutanenitrile (PubChem CID 70512753) has the molecular formula C16H24FNO2Si and a molecular weight of 309.46 g/mol. Its IUPAC name is 2-[(4-fluorophenoxy)methyl]-3,3-dimethyl-2-trimethylsilyloxybutanenitrile.

Molecular Properties

Compound Name2-[(4-fluorophenoxy)methyl]-3,3-dimethyl-2-trimethylsilyloxybutanenitrile
PubChem CID70512753
Molecular FormulaC16H24FNO2Si
Molecular Weight309.46 g/mol
Exact Mass309.16
IUPAC Name2-[(4-fluorophenoxy)methyl]-3,3-dimethyl-2-trimethylsilyloxybutanenitrile
SMILESCC(C)(C)C(C#N)(COc1ccc(F)cc1)O[Si](C)(C)C
InChIInChI=1S/C16H24FNO2Si/c1-15(2,3)16(11-18,20-21(4,5)6)12-19-14-9-7-13(17)8-10-14/h7-10H,12H2,1-6H3
InChIKeyPDZPEDLCXFGBIG-UHFFFAOYSA-N
XLogP4.36
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.46
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-[(4-fluorophenoxy)methyl]-3,3-dimethyl-2-trimethylsilyloxybutanenitrile?
The IUPAC name of 2-[(4-fluorophenoxy)methyl]-3,3-dimethyl-2-trimethylsilyloxybutanenitrile (CID 70512753) is 2-[(4-fluorophenoxy)methyl]-3,3-dimethyl-2-trimethylsilyloxybutanenitrile.
What is the SMILES notation for 2-[(4-fluorophenoxy)methyl]-3,3-dimethyl-2-trimethylsilyloxybutanenitrile?
The canonical SMILES for 2-[(4-fluorophenoxy)methyl]-3,3-dimethyl-2-trimethylsilyloxybutanenitrile is CC(C)(C)C(C#N)(COc1ccc(F)cc1)O[Si](C)(C)C.
What is the InChIKey of 2-[(4-fluorophenoxy)methyl]-3,3-dimethyl-2-trimethylsilyloxybutanenitrile?
The InChIKey is PDZPEDLCXFGBIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24FNO2Si/c1-15(2,3)16(11-18,20-21(4,5)6)12-19-14-9-7-13(17)8-10-14/h7-10H,12H2,1-6H3.
What are the key properties of 2-[(4-fluorophenoxy)methyl]-3,3-dimethyl-2-trimethylsilyloxybutanenitrile?
2-[(4-fluorophenoxy)methyl]-3,3-dimethyl-2-trimethylsilyloxybutanenitrile has a molecular weight of 309.46 g/mol, XLogP of 4.36, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-fluorophenoxy)methyl]-3,3-dimethyl-2-trimethylsilyloxybutanenitrile is sourced from PubChem (CID 70512753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).