2,2,2-trifluoro-1-[tris(2-methylpropyl)silyl]ethanone;hydrate

C14H29F3O2Si — CID 87197970

IUPAC2,2,2-trifluoro-1-[tris(2-methylpropyl)silyl]ethanone;hydrate
SMILESCC(C)C[Si](CC(C)C)(CC(C)C)C(=O)C(F)(F)F.O
InChIInChI=1S/C14H27F3OSi.H2O/c1-10(2)7-19(8-11(3)4,9-12(5)6)13(18)14(15,16)17;/h10-12H,7-9H2,1-6H3;1H2
InChIKeyJZJYVTXPROQXNI-UHFFFAOYSA-N
MW314.46 g/mol
LogP4.25
Rot. Bonds7

About 2,2,2-trifluoro-1-[tris(2-methylpropyl)silyl]ethanone;hydrate

2,2,2-trifluoro-1-[tris(2-methylpropyl)silyl]ethanone;hydrate (PubChem CID 87197970) has the molecular formula C14H29F3O2Si and a molecular weight of 314.46 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-[tris(2-methylpropyl)silyl]ethanone;hydrate.

Molecular Properties

Compound Name2,2,2-trifluoro-1-[tris(2-methylpropyl)silyl]ethanone;hydrate
PubChem CID87197970
Molecular FormulaC14H29F3O2Si
Molecular Weight314.46 g/mol
Exact Mass314.19
IUPAC Name2,2,2-trifluoro-1-[tris(2-methylpropyl)silyl]ethanone;hydrate
SMILESCC(C)C[Si](CC(C)C)(CC(C)C)C(=O)C(F)(F)F.O
InChIInChI=1S/C14H27F3OSi.H2O/c1-10(2)7-19(8-11(3)4,9-12(5)6)13(18)14(15,16)17;/h10-12H,7-9H2,1-6H3;1H2
InChIKeyJZJYVTXPROQXNI-UHFFFAOYSA-N
XLogP4.25
TPSA48.57 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.46
LogP ≤ 54.25
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 2,2,2-trifluoro-1-[tris(2-methylpropyl)silyl]ethanone;hydrate?
The IUPAC name of 2,2,2-trifluoro-1-[tris(2-methylpropyl)silyl]ethanone;hydrate (CID 87197970) is 2,2,2-trifluoro-1-[tris(2-methylpropyl)silyl]ethanone;hydrate.
What is the SMILES notation for 2,2,2-trifluoro-1-[tris(2-methylpropyl)silyl]ethanone;hydrate?
The canonical SMILES for 2,2,2-trifluoro-1-[tris(2-methylpropyl)silyl]ethanone;hydrate is CC(C)C[Si](CC(C)C)(CC(C)C)C(=O)C(F)(F)F.O.
What is the InChIKey of 2,2,2-trifluoro-1-[tris(2-methylpropyl)silyl]ethanone;hydrate?
The InChIKey is JZJYVTXPROQXNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27F3OSi.H2O/c1-10(2)7-19(8-11(3)4,9-12(5)6)13(18)14(15,16)17;/h10-12H,7-9H2,1-6H3;1H2.
What are the key properties of 2,2,2-trifluoro-1-[tris(2-methylpropyl)silyl]ethanone;hydrate?
2,2,2-trifluoro-1-[tris(2-methylpropyl)silyl]ethanone;hydrate has a molecular weight of 314.46 g/mol, XLogP of 4.25, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-1-[tris(2-methylpropyl)silyl]ethanone;hydrate is sourced from PubChem (CID 87197970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).