1-[acetyl-methyl-(3,3,3-trifluoropropyl)silyl]ethanone

C8H13F3O2Si — CID 89427585

IUPAC1-[acetyl-methyl-(3,3,3-trifluoropropyl)silyl]ethanone
SMILESCC(=O)[Si](C)(CCC(F)(F)F)C(C)=O
InChIInChI=1S/C8H13F3O2Si/c1-6(12)14(3,7(2)13)5-4-8(9,10)11/h4-5H2,1-3H3
InChIKeyNDWQIXJNYWLDND-UHFFFAOYSA-N
MW226.27 g/mol
LogP2.27
Rot. Bonds4

About 1-[acetyl-methyl-(3,3,3-trifluoropropyl)silyl]ethanone

1-[acetyl-methyl-(3,3,3-trifluoropropyl)silyl]ethanone (PubChem CID 89427585) has the molecular formula C8H13F3O2Si and a molecular weight of 226.27 g/mol. Its IUPAC name is 1-[acetyl-methyl-(3,3,3-trifluoropropyl)silyl]ethanone.

Molecular Properties

Compound Name1-[acetyl-methyl-(3,3,3-trifluoropropyl)silyl]ethanone
PubChem CID89427585
Molecular FormulaC8H13F3O2Si
Molecular Weight226.27 g/mol
Exact Mass226.06
IUPAC Name1-[acetyl-methyl-(3,3,3-trifluoropropyl)silyl]ethanone
SMILESCC(=O)[Si](C)(CCC(F)(F)F)C(C)=O
InChIInChI=1S/C8H13F3O2Si/c1-6(12)14(3,7(2)13)5-4-8(9,10)11/h4-5H2,1-3H3
InChIKeyNDWQIXJNYWLDND-UHFFFAOYSA-N
XLogP2.27
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.27
LogP ≤ 52.27
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 1-[acetyl-methyl-(3,3,3-trifluoropropyl)silyl]ethanone?
The IUPAC name of 1-[acetyl-methyl-(3,3,3-trifluoropropyl)silyl]ethanone (CID 89427585) is 1-[acetyl-methyl-(3,3,3-trifluoropropyl)silyl]ethanone.
What is the SMILES notation for 1-[acetyl-methyl-(3,3,3-trifluoropropyl)silyl]ethanone?
The canonical SMILES for 1-[acetyl-methyl-(3,3,3-trifluoropropyl)silyl]ethanone is CC(=O)[Si](C)(CCC(F)(F)F)C(C)=O.
What is the InChIKey of 1-[acetyl-methyl-(3,3,3-trifluoropropyl)silyl]ethanone?
The InChIKey is NDWQIXJNYWLDND-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13F3O2Si/c1-6(12)14(3,7(2)13)5-4-8(9,10)11/h4-5H2,1-3H3.
What are the key properties of 1-[acetyl-methyl-(3,3,3-trifluoropropyl)silyl]ethanone?
1-[acetyl-methyl-(3,3,3-trifluoropropyl)silyl]ethanone has a molecular weight of 226.27 g/mol, XLogP of 2.27, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[acetyl-methyl-(3,3,3-trifluoropropyl)silyl]ethanone is sourced from PubChem (CID 89427585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).