ethyl 4,4,4-trifluoro-2-trimethylsilyloxybutanoate

C9H17F3O3Si — CID 175550008

IUPACethyl 4,4,4-trifluoro-2-trimethylsilyloxybutanoate
SMILESCCOC(=O)C(CC(F)(F)F)O[Si](C)(C)C
InChIInChI=1S/C9H17F3O3Si/c1-5-14-8(13)7(6-9(10,11)12)15-16(2,3)4/h7H,5-6H2,1-4H3
InChIKeyNGERZJMSJFPSAY-UHFFFAOYSA-N
MW258.31 g/mol
LogP2.72
Rot. Bonds5

About ethyl 4,4,4-trifluoro-2-trimethylsilyloxybutanoate

ethyl 4,4,4-trifluoro-2-trimethylsilyloxybutanoate (PubChem CID 175550008) has the molecular formula C9H17F3O3Si and a molecular weight of 258.31 g/mol. Its IUPAC name is ethyl 4,4,4-trifluoro-2-trimethylsilyloxybutanoate.

Molecular Properties

Compound Nameethyl 4,4,4-trifluoro-2-trimethylsilyloxybutanoate
PubChem CID175550008
Molecular FormulaC9H17F3O3Si
Molecular Weight258.31 g/mol
Exact Mass258.09
IUPAC Nameethyl 4,4,4-trifluoro-2-trimethylsilyloxybutanoate
SMILESCCOC(=O)C(CC(F)(F)F)O[Si](C)(C)C
InChIInChI=1S/C9H17F3O3Si/c1-5-14-8(13)7(6-9(10,11)12)15-16(2,3)4/h7H,5-6H2,1-4H3
InChIKeyNGERZJMSJFPSAY-UHFFFAOYSA-N
XLogP2.72
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.31
LogP ≤ 52.72
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 ethyl 4,4,4-trifluoro-2-trimethylsilyloxybutanoate?
The IUPAC name of ethyl 4,4,4-trifluoro-2-trimethylsilyloxybutanoate (CID 175550008) is ethyl 4,4,4-trifluoro-2-trimethylsilyloxybutanoate.
What is the SMILES notation for ethyl 4,4,4-trifluoro-2-trimethylsilyloxybutanoate?
The canonical SMILES for ethyl 4,4,4-trifluoro-2-trimethylsilyloxybutanoate is CCOC(=O)C(CC(F)(F)F)O[Si](C)(C)C.
What is the InChIKey of ethyl 4,4,4-trifluoro-2-trimethylsilyloxybutanoate?
The InChIKey is NGERZJMSJFPSAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17F3O3Si/c1-5-14-8(13)7(6-9(10,11)12)15-16(2,3)4/h7H,5-6H2,1-4H3.
What are the key properties of ethyl 4,4,4-trifluoro-2-trimethylsilyloxybutanoate?
ethyl 4,4,4-trifluoro-2-trimethylsilyloxybutanoate has a molecular weight of 258.31 g/mol, XLogP of 2.72, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4,4,4-trifluoro-2-trimethylsilyloxybutanoate is sourced from PubChem (CID 175550008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).