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

C17H20F7NO3Si — CID 91744543

IUPAC[tert-butyl(dimethyl)silyl] 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)benzoate
SMILESCC(C)(C)[Si](C)(C)OC(=O)c1ccccc1NC(=O)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C17H20F7NO3Si/c1-14(2,3)29(4,5)28-12(26)10-8-6-7-9-11(10)25-13(27)15(18,19)16(20,21)17(22,23)24/h6-9H,1-5H3,(H,25,27)
InChIKeyREWUQESSVLUPIL-UHFFFAOYSA-N
MW447.42 g/mol
LogP5.62
Rot. Bonds5

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

[tert-butyl(dimethyl)silyl] 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)benzoate (PubChem CID 91744543) has the molecular formula C17H20F7NO3Si and a molecular weight of 447.42 g/mol. Its IUPAC name is [tert-butyl(dimethyl)silyl] 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)benzoate.

Molecular Properties

Compound Name[tert-butyl(dimethyl)silyl] 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)benzoate
PubChem CID91744543
Molecular FormulaC17H20F7NO3Si
Molecular Weight447.42 g/mol
Exact Mass447.11
IUPAC Name[tert-butyl(dimethyl)silyl] 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)benzoate
SMILESCC(C)(C)[Si](C)(C)OC(=O)c1ccccc1NC(=O)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C17H20F7NO3Si/c1-14(2,3)29(4,5)28-12(26)10-8-6-7-9-11(10)25-13(27)15(18,19)16(20,21)17(22,23)24/h6-9H,1-5H3,(H,25,27)
InChIKeyREWUQESSVLUPIL-UHFFFAOYSA-N
XLogP5.62
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.42
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', '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-heptafluorobutanoylamino)benzoate?
The IUPAC name of [tert-butyl(dimethyl)silyl] 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)benzoate (CID 91744543) is [tert-butyl(dimethyl)silyl] 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)benzoate.
What is the SMILES notation for [tert-butyl(dimethyl)silyl] 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)benzoate?
The canonical SMILES for [tert-butyl(dimethyl)silyl] 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)benzoate is CC(C)(C)[Si](C)(C)OC(=O)c1ccccc1NC(=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-heptafluorobutanoylamino)benzoate?
The InChIKey is REWUQESSVLUPIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20F7NO3Si/c1-14(2,3)29(4,5)28-12(26)10-8-6-7-9-11(10)25-13(27)15(18,19)16(20,21)17(22,23)24/h6-9H,1-5H3,(H,25,27).
What are the key properties of [tert-butyl(dimethyl)silyl] 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)benzoate?
[tert-butyl(dimethyl)silyl] 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)benzoate has a molecular weight of 447.42 g/mol, XLogP of 5.62, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [tert-butyl(dimethyl)silyl] 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)benzoate is sourced from PubChem (CID 91744543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).