2-[[3-(4-bromo-2-fluorophenyl)-5-(2,2,2-trifluoroethoxy)-1,2,4-triazol-1-yl]methoxy]ethyl-trimethylsilane

C16H20BrF4N3O2Si — CID 123862517

IUPAC2-[[3-(4-bromo-2-fluorophenyl)-5-(2,2,2-trifluoroethoxy)-1,2,4-triazol-1-yl]methoxy]ethyl-trimethylsilane
SMILESC[Si](C)(C)CCOCn1nc(-c2ccc(Br)cc2F)nc1OCC(F)(F)F
InChIInChI=1S/C16H20BrF4N3O2Si/c1-27(2,3)7-6-25-10-24-15(26-9-16(19,20)21)22-14(23-24)12-5-4-11(17)8-13(12)18/h4-5,8H,6-7,9-10H2,1-3H3
InChIKeySKEDZZHPXPHSMC-UHFFFAOYSA-N
MW470.34 g/mol
LogP5.10
Rot. Bonds8

About 2-[[3-(4-bromo-2-fluorophenyl)-5-(2,2,2-trifluoroethoxy)-1,2,4-triazol-1-yl]methoxy]ethyl-trimethylsilane

2-[[3-(4-bromo-2-fluorophenyl)-5-(2,2,2-trifluoroethoxy)-1,2,4-triazol-1-yl]methoxy]ethyl-trimethylsilane (PubChem CID 123862517) has the molecular formula C16H20BrF4N3O2Si and a molecular weight of 470.34 g/mol. Its IUPAC name is 2-[[3-(4-bromo-2-fluorophenyl)-5-(2,2,2-trifluoroethoxy)-1,2,4-triazol-1-yl]methoxy]ethyl-trimethylsilane.

Molecular Properties

Compound Name2-[[3-(4-bromo-2-fluorophenyl)-5-(2,2,2-trifluoroethoxy)-1,2,4-triazol-1-yl]methoxy]ethyl-trimethylsilane
PubChem CID123862517
Molecular FormulaC16H20BrF4N3O2Si
Molecular Weight470.34 g/mol
Exact Mass469.04
IUPAC Name2-[[3-(4-bromo-2-fluorophenyl)-5-(2,2,2-trifluoroethoxy)-1,2,4-triazol-1-yl]methoxy]ethyl-trimethylsilane
SMILESC[Si](C)(C)CCOCn1nc(-c2ccc(Br)cc2F)nc1OCC(F)(F)F
InChIInChI=1S/C16H20BrF4N3O2Si/c1-27(2,3)7-6-25-10-24-15(26-9-16(19,20)21)22-14(23-24)12-5-4-11(17)8-13(12)18/h4-5,8H,6-7,9-10H2,1-3H3
InChIKeySKEDZZHPXPHSMC-UHFFFAOYSA-N
XLogP5.10
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.34
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-(4-bromo-2-fluorophenyl)-5-(2,2,2-trifluoroethoxy)-1,2,4-triazol-1-yl]methoxy]ethyl-trimethylsilane?
The IUPAC name of 2-[[3-(4-bromo-2-fluorophenyl)-5-(2,2,2-trifluoroethoxy)-1,2,4-triazol-1-yl]methoxy]ethyl-trimethylsilane (CID 123862517) is 2-[[3-(4-bromo-2-fluorophenyl)-5-(2,2,2-trifluoroethoxy)-1,2,4-triazol-1-yl]methoxy]ethyl-trimethylsilane.
What is the SMILES notation for 2-[[3-(4-bromo-2-fluorophenyl)-5-(2,2,2-trifluoroethoxy)-1,2,4-triazol-1-yl]methoxy]ethyl-trimethylsilane?
The canonical SMILES for 2-[[3-(4-bromo-2-fluorophenyl)-5-(2,2,2-trifluoroethoxy)-1,2,4-triazol-1-yl]methoxy]ethyl-trimethylsilane is C[Si](C)(C)CCOCn1nc(-c2ccc(Br)cc2F)nc1OCC(F)(F)F.
What is the InChIKey of 2-[[3-(4-bromo-2-fluorophenyl)-5-(2,2,2-trifluoroethoxy)-1,2,4-triazol-1-yl]methoxy]ethyl-trimethylsilane?
The InChIKey is SKEDZZHPXPHSMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BrF4N3O2Si/c1-27(2,3)7-6-25-10-24-15(26-9-16(19,20)21)22-14(23-24)12-5-4-11(17)8-13(12)18/h4-5,8H,6-7,9-10H2,1-3H3.
What are the key properties of 2-[[3-(4-bromo-2-fluorophenyl)-5-(2,2,2-trifluoroethoxy)-1,2,4-triazol-1-yl]methoxy]ethyl-trimethylsilane?
2-[[3-(4-bromo-2-fluorophenyl)-5-(2,2,2-trifluoroethoxy)-1,2,4-triazol-1-yl]methoxy]ethyl-trimethylsilane has a molecular weight of 470.34 g/mol, XLogP of 5.10, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(4-bromo-2-fluorophenyl)-5-(2,2,2-trifluoroethoxy)-1,2,4-triazol-1-yl]methoxy]ethyl-trimethylsilane is sourced from PubChem (CID 123862517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).