1,1,1-trifluoro-4-tri(propan-2-yl)silylbut-3-yn-2-one

C13H21F3OSi — CID 59774887

IUPAC1,1,1-trifluoro-4-tri(propan-2-yl)silylbut-3-yn-2-one
SMILESCC(C)[Si](C#CC(=O)C(F)(F)F)(C(C)C)C(C)C
InChIInChI=1S/C13H21F3OSi/c1-9(2)18(10(3)4,11(5)6)8-7-12(17)13(14,15)16/h9-11H,1-6H3
InChIKeyOPHYHYRUZAUQRR-UHFFFAOYSA-N
MW278.39 g/mol
LogP4.34
Rot. Bonds3

About 1,1,1-trifluoro-4-tri(propan-2-yl)silylbut-3-yn-2-one

1,1,1-trifluoro-4-tri(propan-2-yl)silylbut-3-yn-2-one (PubChem CID 59774887) has the molecular formula C13H21F3OSi and a molecular weight of 278.39 g/mol. Its IUPAC name is 1,1,1-trifluoro-4-tri(propan-2-yl)silylbut-3-yn-2-one.

Molecular Properties

Compound Name1,1,1-trifluoro-4-tri(propan-2-yl)silylbut-3-yn-2-one
PubChem CID59774887
Molecular FormulaC13H21F3OSi
Molecular Weight278.39 g/mol
Exact Mass278.13
IUPAC Name1,1,1-trifluoro-4-tri(propan-2-yl)silylbut-3-yn-2-one
SMILESCC(C)[Si](C#CC(=O)C(F)(F)F)(C(C)C)C(C)C
InChIInChI=1S/C13H21F3OSi/c1-9(2)18(10(3)4,11(5)6)8-7-12(17)13(14,15)16/h9-11H,1-6H3
InChIKeyOPHYHYRUZAUQRR-UHFFFAOYSA-N
XLogP4.34
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.39
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-4-tri(propan-2-yl)silylbut-3-yn-2-one?
The IUPAC name of 1,1,1-trifluoro-4-tri(propan-2-yl)silylbut-3-yn-2-one (CID 59774887) is 1,1,1-trifluoro-4-tri(propan-2-yl)silylbut-3-yn-2-one.
What is the SMILES notation for 1,1,1-trifluoro-4-tri(propan-2-yl)silylbut-3-yn-2-one?
The canonical SMILES for 1,1,1-trifluoro-4-tri(propan-2-yl)silylbut-3-yn-2-one is CC(C)[Si](C#CC(=O)C(F)(F)F)(C(C)C)C(C)C.
What is the InChIKey of 1,1,1-trifluoro-4-tri(propan-2-yl)silylbut-3-yn-2-one?
The InChIKey is OPHYHYRUZAUQRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21F3OSi/c1-9(2)18(10(3)4,11(5)6)8-7-12(17)13(14,15)16/h9-11H,1-6H3.
What are the key properties of 1,1,1-trifluoro-4-tri(propan-2-yl)silylbut-3-yn-2-one?
1,1,1-trifluoro-4-tri(propan-2-yl)silylbut-3-yn-2-one has a molecular weight of 278.39 g/mol, XLogP of 4.34, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-4-tri(propan-2-yl)silylbut-3-yn-2-one is sourced from PubChem (CID 59774887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).