tert-butyl 3,3-dimethyl-5-(trifluoromethoxy)-2H-1,3-benzazasilole-1-carboxylate

C15H20F3NO3Si — CID 172835209

IUPACtert-butyl 3,3-dimethyl-5-(trifluoromethoxy)-2H-1,3-benzazasilole-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[Si](C)(C)c2cc(OC(F)(F)F)ccc21
InChIInChI=1S/C15H20F3NO3Si/c1-14(2,3)22-13(20)19-9-23(4,5)12-8-10(6-7-11(12)19)21-15(16,17)18/h6-8H,9H2,1-5H3
InChIKeyWBCDGNFOMCYAOL-UHFFFAOYSA-N
MW347.41 g/mol
LogP3.79
Rot. Bonds1

About tert-butyl 3,3-dimethyl-5-(trifluoromethoxy)-2H-1,3-benzazasilole-1-carboxylate

tert-butyl 3,3-dimethyl-5-(trifluoromethoxy)-2H-1,3-benzazasilole-1-carboxylate (PubChem CID 172835209) has the molecular formula C15H20F3NO3Si and a molecular weight of 347.41 g/mol. Its IUPAC name is tert-butyl 3,3-dimethyl-5-(trifluoromethoxy)-2H-1,3-benzazasilole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3,3-dimethyl-5-(trifluoromethoxy)-2H-1,3-benzazasilole-1-carboxylate
PubChem CID172835209
Molecular FormulaC15H20F3NO3Si
Molecular Weight347.41 g/mol
Exact Mass347.12
IUPAC Nametert-butyl 3,3-dimethyl-5-(trifluoromethoxy)-2H-1,3-benzazasilole-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[Si](C)(C)c2cc(OC(F)(F)F)ccc21
InChIInChI=1S/C15H20F3NO3Si/c1-14(2,3)22-13(20)19-9-23(4,5)12-8-10(6-7-11(12)19)21-15(16,17)18/h6-8H,9H2,1-5H3
InChIKeyWBCDGNFOMCYAOL-UHFFFAOYSA-N
XLogP3.79
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.41
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 tert-butyl 3,3-dimethyl-5-(trifluoromethoxy)-2H-1,3-benzazasilole-1-carboxylate?
The IUPAC name of tert-butyl 3,3-dimethyl-5-(trifluoromethoxy)-2H-1,3-benzazasilole-1-carboxylate (CID 172835209) is tert-butyl 3,3-dimethyl-5-(trifluoromethoxy)-2H-1,3-benzazasilole-1-carboxylate.
What is the SMILES notation for tert-butyl 3,3-dimethyl-5-(trifluoromethoxy)-2H-1,3-benzazasilole-1-carboxylate?
The canonical SMILES for tert-butyl 3,3-dimethyl-5-(trifluoromethoxy)-2H-1,3-benzazasilole-1-carboxylate is CC(C)(C)OC(=O)N1C[Si](C)(C)c2cc(OC(F)(F)F)ccc21.
What is the InChIKey of tert-butyl 3,3-dimethyl-5-(trifluoromethoxy)-2H-1,3-benzazasilole-1-carboxylate?
The InChIKey is WBCDGNFOMCYAOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20F3NO3Si/c1-14(2,3)22-13(20)19-9-23(4,5)12-8-10(6-7-11(12)19)21-15(16,17)18/h6-8H,9H2,1-5H3.
What are the key properties of tert-butyl 3,3-dimethyl-5-(trifluoromethoxy)-2H-1,3-benzazasilole-1-carboxylate?
tert-butyl 3,3-dimethyl-5-(trifluoromethoxy)-2H-1,3-benzazasilole-1-carboxylate has a molecular weight of 347.41 g/mol, XLogP of 3.79, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3,3-dimethyl-5-(trifluoromethoxy)-2H-1,3-benzazasilole-1-carboxylate is sourced from PubChem (CID 172835209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).