[tert-butyl(dimethyl)silyl] 2-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)benzoate

C17H19F7O4Si — CID 91744562

IUPAC[tert-butyl(dimethyl)silyl] 2-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)benzoate
SMILESCC(C)(C)[Si](C)(C)OC(=O)c1ccccc1OC(=O)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C17H19F7O4Si/c1-14(2,3)29(4,5)28-12(25)10-8-6-7-9-11(10)27-13(26)15(18,19)16(20,21)17(22,23)24/h6-9H,1-5H3
InChIKeyUNRMEYLLZDIQQR-UHFFFAOYSA-N
MW448.41 g/mol
LogP5.59
Rot. Bonds5

About [tert-butyl(dimethyl)silyl] 2-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)benzoate

[tert-butyl(dimethyl)silyl] 2-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)benzoate (PubChem CID 91744562) has the molecular formula C17H19F7O4Si and a molecular weight of 448.41 g/mol. Its IUPAC name is [tert-butyl(dimethyl)silyl] 2-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)benzoate.

Molecular Properties

Compound Name[tert-butyl(dimethyl)silyl] 2-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)benzoate
PubChem CID91744562
Molecular FormulaC17H19F7O4Si
Molecular Weight448.41 g/mol
Exact Mass448.09
IUPAC Name[tert-butyl(dimethyl)silyl] 2-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)benzoate
SMILESCC(C)(C)[Si](C)(C)OC(=O)c1ccccc1OC(=O)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C17H19F7O4Si/c1-14(2,3)29(4,5)28-12(25)10-8-6-7-9-11(10)27-13(26)15(18,19)16(20,21)17(22,23)24/h6-9H,1-5H3
InChIKeyUNRMEYLLZDIQQR-UHFFFAOYSA-N
XLogP5.59
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.41
LogP ≤ 55.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [tert-butyl(dimethyl)silyl] 2-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)benzoate?
The IUPAC name of [tert-butyl(dimethyl)silyl] 2-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)benzoate (CID 91744562) is [tert-butyl(dimethyl)silyl] 2-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)benzoate.
What is the SMILES notation for [tert-butyl(dimethyl)silyl] 2-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)benzoate?
The canonical SMILES for [tert-butyl(dimethyl)silyl] 2-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)benzoate is CC(C)(C)[Si](C)(C)OC(=O)c1ccccc1OC(=O)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of [tert-butyl(dimethyl)silyl] 2-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)benzoate?
The InChIKey is UNRMEYLLZDIQQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F7O4Si/c1-14(2,3)29(4,5)28-12(25)10-8-6-7-9-11(10)27-13(26)15(18,19)16(20,21)17(22,23)24/h6-9H,1-5H3.
What are the key properties of [tert-butyl(dimethyl)silyl] 2-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)benzoate?
[tert-butyl(dimethyl)silyl] 2-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)benzoate has a molecular weight of 448.41 g/mol, XLogP of 5.59, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [tert-butyl(dimethyl)silyl] 2-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)benzoate is sourced from PubChem (CID 91744562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).