2-bromo-1,3-ditert-butyl-2-[4-(trifluoromethyl)phenyl]-1,3,2-diazasilole

C17H24BrF3N2Si — CID 135008833

IUPAC2-bromo-1,3-ditert-butyl-2-[4-(trifluoromethyl)phenyl]-1,3,2-diazasilole
SMILESCC(C)(C)N1C=CN(C(C)(C)C)[Si]1(Br)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C17H24BrF3N2Si/c1-15(2,3)22-11-12-23(16(4,5)6)24(22,18)14-9-7-13(8-10-14)17(19,20)21/h7-12H,1-6H3
InChIKeyIKQSIUCSWYLQLR-UHFFFAOYSA-N
MW421.38 g/mol
LogP4.93
Rot. Bonds1

About 2-bromo-1,3-ditert-butyl-2-[4-(trifluoromethyl)phenyl]-1,3,2-diazasilole

2-bromo-1,3-ditert-butyl-2-[4-(trifluoromethyl)phenyl]-1,3,2-diazasilole (PubChem CID 135008833) has the molecular formula C17H24BrF3N2Si and a molecular weight of 421.38 g/mol. Its IUPAC name is 2-bromo-1,3-ditert-butyl-2-[4-(trifluoromethyl)phenyl]-1,3,2-diazasilole.

Molecular Properties

Compound Name2-bromo-1,3-ditert-butyl-2-[4-(trifluoromethyl)phenyl]-1,3,2-diazasilole
PubChem CID135008833
Molecular FormulaC17H24BrF3N2Si
Molecular Weight421.38 g/mol
Exact Mass420.08
IUPAC Name2-bromo-1,3-ditert-butyl-2-[4-(trifluoromethyl)phenyl]-1,3,2-diazasilole
SMILESCC(C)(C)N1C=CN(C(C)(C)C)[Si]1(Br)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C17H24BrF3N2Si/c1-15(2,3)22-11-12-23(16(4,5)6)24(22,18)14-9-7-13(8-10-14)17(19,20)21/h7-12H,1-6H3
InChIKeyIKQSIUCSWYLQLR-UHFFFAOYSA-N
XLogP4.93
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.38
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-1,3-ditert-butyl-2-[4-(trifluoromethyl)phenyl]-1,3,2-diazasilole?
The IUPAC name of 2-bromo-1,3-ditert-butyl-2-[4-(trifluoromethyl)phenyl]-1,3,2-diazasilole (CID 135008833) is 2-bromo-1,3-ditert-butyl-2-[4-(trifluoromethyl)phenyl]-1,3,2-diazasilole.
What is the SMILES notation for 2-bromo-1,3-ditert-butyl-2-[4-(trifluoromethyl)phenyl]-1,3,2-diazasilole?
The canonical SMILES for 2-bromo-1,3-ditert-butyl-2-[4-(trifluoromethyl)phenyl]-1,3,2-diazasilole is CC(C)(C)N1C=CN(C(C)(C)C)[Si]1(Br)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 2-bromo-1,3-ditert-butyl-2-[4-(trifluoromethyl)phenyl]-1,3,2-diazasilole?
The InChIKey is IKQSIUCSWYLQLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24BrF3N2Si/c1-15(2,3)22-11-12-23(16(4,5)6)24(22,18)14-9-7-13(8-10-14)17(19,20)21/h7-12H,1-6H3.
What are the key properties of 2-bromo-1,3-ditert-butyl-2-[4-(trifluoromethyl)phenyl]-1,3,2-diazasilole?
2-bromo-1,3-ditert-butyl-2-[4-(trifluoromethyl)phenyl]-1,3,2-diazasilole has a molecular weight of 421.38 g/mol, XLogP of 4.93, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1,3-ditert-butyl-2-[4-(trifluoromethyl)phenyl]-1,3,2-diazasilole is sourced from PubChem (CID 135008833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).