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

C16H19F5O4Si — CID 91754061

IUPAC[tert-butyl(dimethyl)silyl] 2-(2,2,3,3,3-pentafluoropropanoyloxy)benzoate
SMILESCC(C)(C)[Si](C)(C)OC(=O)c1ccccc1OC(=O)C(F)(F)C(F)(F)F
InChIInChI=1S/C16H19F5O4Si/c1-14(2,3)26(4,5)25-12(22)10-8-6-7-9-11(10)24-13(23)15(17,18)16(19,20)21/h6-9H,1-5H3
InChIKeyWKIISQGWWGRLNW-UHFFFAOYSA-N
MW398.40 g/mol
LogP4.95
Rot. Bonds4

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

[tert-butyl(dimethyl)silyl] 2-(2,2,3,3,3-pentafluoropropanoyloxy)benzoate (PubChem CID 91754061) has the molecular formula C16H19F5O4Si and a molecular weight of 398.40 g/mol. Its IUPAC name is [tert-butyl(dimethyl)silyl] 2-(2,2,3,3,3-pentafluoropropanoyloxy)benzoate.

Molecular Properties

Compound Name[tert-butyl(dimethyl)silyl] 2-(2,2,3,3,3-pentafluoropropanoyloxy)benzoate
PubChem CID91754061
Molecular FormulaC16H19F5O4Si
Molecular Weight398.40 g/mol
Exact Mass398.10
IUPAC Name[tert-butyl(dimethyl)silyl] 2-(2,2,3,3,3-pentafluoropropanoyloxy)benzoate
SMILESCC(C)(C)[Si](C)(C)OC(=O)c1ccccc1OC(=O)C(F)(F)C(F)(F)F
InChIInChI=1S/C16H19F5O4Si/c1-14(2,3)26(4,5)25-12(22)10-8-6-7-9-11(10)24-13(23)15(17,18)16(19,20)21/h6-9H,1-5H3
InChIKeyWKIISQGWWGRLNW-UHFFFAOYSA-N
XLogP4.95
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.40
LogP ≤ 54.95
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-(2,2,3,3,3-pentafluoropropanoyloxy)benzoate?
The IUPAC name of [tert-butyl(dimethyl)silyl] 2-(2,2,3,3,3-pentafluoropropanoyloxy)benzoate (CID 91754061) is [tert-butyl(dimethyl)silyl] 2-(2,2,3,3,3-pentafluoropropanoyloxy)benzoate.
What is the SMILES notation for [tert-butyl(dimethyl)silyl] 2-(2,2,3,3,3-pentafluoropropanoyloxy)benzoate?
The canonical SMILES for [tert-butyl(dimethyl)silyl] 2-(2,2,3,3,3-pentafluoropropanoyloxy)benzoate is CC(C)(C)[Si](C)(C)OC(=O)c1ccccc1OC(=O)C(F)(F)C(F)(F)F.
What is the InChIKey of [tert-butyl(dimethyl)silyl] 2-(2,2,3,3,3-pentafluoropropanoyloxy)benzoate?
The InChIKey is WKIISQGWWGRLNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F5O4Si/c1-14(2,3)26(4,5)25-12(22)10-8-6-7-9-11(10)24-13(23)15(17,18)16(19,20)21/h6-9H,1-5H3.
What are the key properties of [tert-butyl(dimethyl)silyl] 2-(2,2,3,3,3-pentafluoropropanoyloxy)benzoate?
[tert-butyl(dimethyl)silyl] 2-(2,2,3,3,3-pentafluoropropanoyloxy)benzoate has a molecular weight of 398.40 g/mol, XLogP of 4.95, 4 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-(2,2,3,3,3-pentafluoropropanoyloxy)benzoate is sourced from PubChem (CID 91754061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).