1-[ditert-butyl-(2,2,2-trifluoroacetyl)silyl]-2,2,2-trifluoroethanone

C12H18F6O2Si — CID 90845553

IUPAC1-[ditert-butyl-(2,2,2-trifluoroacetyl)silyl]-2,2,2-trifluoroethanone
SMILESCC(C)(C)[Si](C(=O)C(F)(F)F)(C(=O)C(F)(F)F)C(C)(C)C
InChIInChI=1S/C12H18F6O2Si/c1-9(2,3)21(10(4,5)6,7(19)11(13,14)15)8(20)12(16,17)18/h1-6H3
InChIKeyMMAIMTZLZHWBJP-UHFFFAOYSA-N
MW336.35 g/mol
LogP4.38
Rot. Bonds2

About 1-[ditert-butyl-(2,2,2-trifluoroacetyl)silyl]-2,2,2-trifluoroethanone

1-[ditert-butyl-(2,2,2-trifluoroacetyl)silyl]-2,2,2-trifluoroethanone (PubChem CID 90845553) has the molecular formula C12H18F6O2Si and a molecular weight of 336.35 g/mol. Its IUPAC name is 1-[ditert-butyl-(2,2,2-trifluoroacetyl)silyl]-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-[ditert-butyl-(2,2,2-trifluoroacetyl)silyl]-2,2,2-trifluoroethanone
PubChem CID90845553
Molecular FormulaC12H18F6O2Si
Molecular Weight336.35 g/mol
Exact Mass336.10
IUPAC Name1-[ditert-butyl-(2,2,2-trifluoroacetyl)silyl]-2,2,2-trifluoroethanone
SMILESCC(C)(C)[Si](C(=O)C(F)(F)F)(C(=O)C(F)(F)F)C(C)(C)C
InChIInChI=1S/C12H18F6O2Si/c1-9(2,3)21(10(4,5)6,7(19)11(13,14)15)8(20)12(16,17)18/h1-6H3
InChIKeyMMAIMTZLZHWBJP-UHFFFAOYSA-N
XLogP4.38
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.35
LogP ≤ 54.38
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-[ditert-butyl-(2,2,2-trifluoroacetyl)silyl]-2,2,2-trifluoroethanone?
The IUPAC name of 1-[ditert-butyl-(2,2,2-trifluoroacetyl)silyl]-2,2,2-trifluoroethanone (CID 90845553) is 1-[ditert-butyl-(2,2,2-trifluoroacetyl)silyl]-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-[ditert-butyl-(2,2,2-trifluoroacetyl)silyl]-2,2,2-trifluoroethanone?
The canonical SMILES for 1-[ditert-butyl-(2,2,2-trifluoroacetyl)silyl]-2,2,2-trifluoroethanone is CC(C)(C)[Si](C(=O)C(F)(F)F)(C(=O)C(F)(F)F)C(C)(C)C.
What is the InChIKey of 1-[ditert-butyl-(2,2,2-trifluoroacetyl)silyl]-2,2,2-trifluoroethanone?
The InChIKey is MMAIMTZLZHWBJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F6O2Si/c1-9(2,3)21(10(4,5)6,7(19)11(13,14)15)8(20)12(16,17)18/h1-6H3.
What are the key properties of 1-[ditert-butyl-(2,2,2-trifluoroacetyl)silyl]-2,2,2-trifluoroethanone?
1-[ditert-butyl-(2,2,2-trifluoroacetyl)silyl]-2,2,2-trifluoroethanone has a molecular weight of 336.35 g/mol, XLogP of 4.38, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[ditert-butyl-(2,2,2-trifluoroacetyl)silyl]-2,2,2-trifluoroethanone is sourced from PubChem (CID 90845553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).