3-[tert-butyl(dimethyl)silyl]-1,1,1-trifluoropropan-2-one

C9H17F3OSi — CID 163837702

IUPAC3-[tert-butyl(dimethyl)silyl]-1,1,1-trifluoropropan-2-one
SMILESCC(C)(C)[Si](C)(C)CC(=O)C(F)(F)F
InChIInChI=1S/C9H17F3OSi/c1-8(2,3)14(4,5)6-7(13)9(10,11)12/h6H2,1-5H3
InChIKeyQJIVSHLYNKKRSU-UHFFFAOYSA-N
MW226.31 g/mol
LogP3.63
Rot. Bonds2

About 3-[tert-butyl(dimethyl)silyl]-1,1,1-trifluoropropan-2-one

3-[tert-butyl(dimethyl)silyl]-1,1,1-trifluoropropan-2-one (PubChem CID 163837702) has the molecular formula C9H17F3OSi and a molecular weight of 226.31 g/mol. Its IUPAC name is 3-[tert-butyl(dimethyl)silyl]-1,1,1-trifluoropropan-2-one.

Molecular Properties

Compound Name3-[tert-butyl(dimethyl)silyl]-1,1,1-trifluoropropan-2-one
PubChem CID163837702
Molecular FormulaC9H17F3OSi
Molecular Weight226.31 g/mol
Exact Mass226.10
IUPAC Name3-[tert-butyl(dimethyl)silyl]-1,1,1-trifluoropropan-2-one
SMILESCC(C)(C)[Si](C)(C)CC(=O)C(F)(F)F
InChIInChI=1S/C9H17F3OSi/c1-8(2,3)14(4,5)6-7(13)9(10,11)12/h6H2,1-5H3
InChIKeyQJIVSHLYNKKRSU-UHFFFAOYSA-N
XLogP3.63
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.31
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 3-[tert-butyl(dimethyl)silyl]-1,1,1-trifluoropropan-2-one?
The IUPAC name of 3-[tert-butyl(dimethyl)silyl]-1,1,1-trifluoropropan-2-one (CID 163837702) is 3-[tert-butyl(dimethyl)silyl]-1,1,1-trifluoropropan-2-one.
What is the SMILES notation for 3-[tert-butyl(dimethyl)silyl]-1,1,1-trifluoropropan-2-one?
The canonical SMILES for 3-[tert-butyl(dimethyl)silyl]-1,1,1-trifluoropropan-2-one is CC(C)(C)[Si](C)(C)CC(=O)C(F)(F)F.
What is the InChIKey of 3-[tert-butyl(dimethyl)silyl]-1,1,1-trifluoropropan-2-one?
The InChIKey is QJIVSHLYNKKRSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17F3OSi/c1-8(2,3)14(4,5)6-7(13)9(10,11)12/h6H2,1-5H3.
What are the key properties of 3-[tert-butyl(dimethyl)silyl]-1,1,1-trifluoropropan-2-one?
3-[tert-butyl(dimethyl)silyl]-1,1,1-trifluoropropan-2-one has a molecular weight of 226.31 g/mol, XLogP of 3.63, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[tert-butyl(dimethyl)silyl]-1,1,1-trifluoropropan-2-one is sourced from PubChem (CID 163837702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).