2-[[2-bromo-5-nitro-4-[3-(trifluoromethoxy)phenoxy]phenoxy]methoxy]ethyl-trimethylsilane

C19H21BrF3NO6Si — CID 176899878

IUPAC2-[[2-bromo-5-nitro-4-[3-(trifluoromethoxy)phenoxy]phenoxy]methoxy]ethyl-trimethylsilane
SMILESC[Si](C)(C)CCOCOc1cc([N+](=O)[O-])c(Oc2cccc(OC(F)(F)F)c2)cc1Br
InChIInChI=1S/C19H21BrF3NO6Si/c1-31(2,3)8-7-27-12-28-17-11-16(24(25)26)18(10-15(17)20)29-13-5-4-6-14(9-13)30-19(21,22)23/h4-6,9-11H,7-8,12H2,1-3H3
InChIKeyCEGWTCFSQULSPE-UHFFFAOYSA-N
MW524.36 g/mol
LogP6.74
Rot. Bonds10

About 2-[[2-bromo-5-nitro-4-[3-(trifluoromethoxy)phenoxy]phenoxy]methoxy]ethyl-trimethylsilane

2-[[2-bromo-5-nitro-4-[3-(trifluoromethoxy)phenoxy]phenoxy]methoxy]ethyl-trimethylsilane (PubChem CID 176899878) has the molecular formula C19H21BrF3NO6Si and a molecular weight of 524.36 g/mol. Its IUPAC name is 2-[[2-bromo-5-nitro-4-[3-(trifluoromethoxy)phenoxy]phenoxy]methoxy]ethyl-trimethylsilane.

Molecular Properties

Compound Name2-[[2-bromo-5-nitro-4-[3-(trifluoromethoxy)phenoxy]phenoxy]methoxy]ethyl-trimethylsilane
PubChem CID176899878
Molecular FormulaC19H21BrF3NO6Si
Molecular Weight524.36 g/mol
Exact Mass523.03
IUPAC Name2-[[2-bromo-5-nitro-4-[3-(trifluoromethoxy)phenoxy]phenoxy]methoxy]ethyl-trimethylsilane
SMILESC[Si](C)(C)CCOCOc1cc([N+](=O)[O-])c(Oc2cccc(OC(F)(F)F)c2)cc1Br
InChIInChI=1S/C19H21BrF3NO6Si/c1-31(2,3)8-7-27-12-28-17-11-16(24(25)26)18(10-15(17)20)29-13-5-4-6-14(9-13)30-19(21,22)23/h4-6,9-11H,7-8,12H2,1-3H3
InChIKeyCEGWTCFSQULSPE-UHFFFAOYSA-N
XLogP6.74
TPSA80.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.36
LogP ≤ 56.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-nitro-1-(trifluoromethoxy)-4-[3-(trifluoromethoxy)phenyl]benzene
CID 118834881
1-(3-bromophenoxy)-4,5-dimethoxy-2-nitrobenzene
CID 83005296
[3-(4-bromo-5-fluoro-2-nitrophenoxy)phenyl]methanol
CID 79869246
2-fluoro-1-nitro-4-[3-(trifluoromethoxy)phenyl]benzene
CID 134626876
1,3-bis[3-(trifluoromethoxy)phenoxy]benzene
CID 154161092
methyl 8-bromo-4-(2-trimethylsilylethoxymethoxy)naphthalene-2-carboxylate
CID 21023517
1-(2-bromopropan-2-yloxy)-3-(trifluoromethoxy)benzene
CID 69380346
methyl 6-[2-[2-(2-bromo-4-methoxy-5-nitrophenoxy)ethoxy]ethoxy]pyridine-2-carboxylate
CID 170239425
2-methoxy-1-nitro-4-(trifluoromethoxy)benzene
CID 53417127
3-[5-[3-(trifluoromethoxy)phenyl]-4-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]aniline
CID 68631092
1-bromo-5-(4-bromo-3-methylphenoxy)-2-fluoro-4-nitrobenzene
CID 116736759
1-bromo-2-fluoro-5-(4-methylphenoxy)-4-nitrobenzene
CID 118684340

Frequently Asked Questions

What is the IUPAC name of 2-[[2-bromo-5-nitro-4-[3-(trifluoromethoxy)phenoxy]phenoxy]methoxy]ethyl-trimethylsilane?
The IUPAC name of 2-[[2-bromo-5-nitro-4-[3-(trifluoromethoxy)phenoxy]phenoxy]methoxy]ethyl-trimethylsilane (CID 176899878) is 2-[[2-bromo-5-nitro-4-[3-(trifluoromethoxy)phenoxy]phenoxy]methoxy]ethyl-trimethylsilane.
What is the SMILES notation for 2-[[2-bromo-5-nitro-4-[3-(trifluoromethoxy)phenoxy]phenoxy]methoxy]ethyl-trimethylsilane?
The canonical SMILES for 2-[[2-bromo-5-nitro-4-[3-(trifluoromethoxy)phenoxy]phenoxy]methoxy]ethyl-trimethylsilane is C[Si](C)(C)CCOCOc1cc([N+](=O)[O-])c(Oc2cccc(OC(F)(F)F)c2)cc1Br.
What is the InChIKey of 2-[[2-bromo-5-nitro-4-[3-(trifluoromethoxy)phenoxy]phenoxy]methoxy]ethyl-trimethylsilane?
The InChIKey is CEGWTCFSQULSPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21BrF3NO6Si/c1-31(2,3)8-7-27-12-28-17-11-16(24(25)26)18(10-15(17)20)29-13-5-4-6-14(9-13)30-19(21,22)23/h4-6,9-11H,7-8,12H2,1-3H3.
What are the key properties of 2-[[2-bromo-5-nitro-4-[3-(trifluoromethoxy)phenoxy]phenoxy]methoxy]ethyl-trimethylsilane?
2-[[2-bromo-5-nitro-4-[3-(trifluoromethoxy)phenoxy]phenoxy]methoxy]ethyl-trimethylsilane has a molecular weight of 524.36 g/mol, XLogP of 6.74, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-bromo-5-nitro-4-[3-(trifluoromethoxy)phenoxy]phenoxy]methoxy]ethyl-trimethylsilane is sourced from PubChem (CID 176899878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).