2-[[4-bromo-2-fluoro-5-(2,2,2-trifluoroethyl)phenoxy]methoxy]ethyl-trimethylsilane

C14H19BrF4O2Si — CID 140756214

IUPAC2-[[4-bromo-2-fluoro-5-(2,2,2-trifluoroethyl)phenoxy]methoxy]ethyl-trimethylsilane
SMILESC[Si](C)(C)CCOCOc1cc(CC(F)(F)F)c(Br)cc1F
InChIInChI=1S/C14H19BrF4O2Si/c1-22(2,3)5-4-20-9-21-13-6-10(8-14(17,18)19)11(15)7-12(13)16/h6-7H,4-5,8-9H2,1-3H3
InChIKeyLJZRQOBMIWYULL-UHFFFAOYSA-N
MW403.29 g/mol
LogP5.38
Rot. Bonds7

About 2-[[4-bromo-2-fluoro-5-(2,2,2-trifluoroethyl)phenoxy]methoxy]ethyl-trimethylsilane

2-[[4-bromo-2-fluoro-5-(2,2,2-trifluoroethyl)phenoxy]methoxy]ethyl-trimethylsilane (PubChem CID 140756214) has the molecular formula C14H19BrF4O2Si and a molecular weight of 403.29 g/mol. Its IUPAC name is 2-[[4-bromo-2-fluoro-5-(2,2,2-trifluoroethyl)phenoxy]methoxy]ethyl-trimethylsilane.

Molecular Properties

Compound Name2-[[4-bromo-2-fluoro-5-(2,2,2-trifluoroethyl)phenoxy]methoxy]ethyl-trimethylsilane
PubChem CID140756214
Molecular FormulaC14H19BrF4O2Si
Molecular Weight403.29 g/mol
Exact Mass402.03
IUPAC Name2-[[4-bromo-2-fluoro-5-(2,2,2-trifluoroethyl)phenoxy]methoxy]ethyl-trimethylsilane
SMILESC[Si](C)(C)CCOCOc1cc(CC(F)(F)F)c(Br)cc1F
InChIInChI=1S/C14H19BrF4O2Si/c1-22(2,3)5-4-20-9-21-13-6-10(8-14(17,18)19)11(15)7-12(13)16/h6-7H,4-5,8-9H2,1-3H3
InChIKeyLJZRQOBMIWYULL-UHFFFAOYSA-N
XLogP5.38
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.29
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-bromo-2-fluoro-5-(2,2,2-trifluoroethyl)phenoxy]methoxy]ethyl-trimethylsilane?
The IUPAC name of 2-[[4-bromo-2-fluoro-5-(2,2,2-trifluoroethyl)phenoxy]methoxy]ethyl-trimethylsilane (CID 140756214) is 2-[[4-bromo-2-fluoro-5-(2,2,2-trifluoroethyl)phenoxy]methoxy]ethyl-trimethylsilane.
What is the SMILES notation for 2-[[4-bromo-2-fluoro-5-(2,2,2-trifluoroethyl)phenoxy]methoxy]ethyl-trimethylsilane?
The canonical SMILES for 2-[[4-bromo-2-fluoro-5-(2,2,2-trifluoroethyl)phenoxy]methoxy]ethyl-trimethylsilane is C[Si](C)(C)CCOCOc1cc(CC(F)(F)F)c(Br)cc1F.
What is the InChIKey of 2-[[4-bromo-2-fluoro-5-(2,2,2-trifluoroethyl)phenoxy]methoxy]ethyl-trimethylsilane?
The InChIKey is LJZRQOBMIWYULL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrF4O2Si/c1-22(2,3)5-4-20-9-21-13-6-10(8-14(17,18)19)11(15)7-12(13)16/h6-7H,4-5,8-9H2,1-3H3.
What are the key properties of 2-[[4-bromo-2-fluoro-5-(2,2,2-trifluoroethyl)phenoxy]methoxy]ethyl-trimethylsilane?
2-[[4-bromo-2-fluoro-5-(2,2,2-trifluoroethyl)phenoxy]methoxy]ethyl-trimethylsilane has a molecular weight of 403.29 g/mol, XLogP of 5.38, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-bromo-2-fluoro-5-(2,2,2-trifluoroethyl)phenoxy]methoxy]ethyl-trimethylsilane is sourced from PubChem (CID 140756214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).