[(R)-[(2S,3R)-3-(5-bromo-2-fluorophenyl)oxiran-2-yl]-(4-methylphenyl)methoxy]-tert-butyl-dimethylsilane

C22H28BrFO2Si — CID 138977710

IUPAC[(R)-[(2S,3R)-3-(5-bromo-2-fluorophenyl)oxiran-2-yl]-(4-methylphenyl)methoxy]-tert-butyl-dimethylsilane
SMILESCc1ccc([C@@H](O[Si](C)(C)C(C)(C)C)[C@H]2O[C@@H]2c2cc(Br)ccc2F)cc1
InChIInChI=1S/C22H28BrFO2Si/c1-14-7-9-15(10-8-14)19(26-27(5,6)22(2,3)4)21-20(25-21)17-13-16(23)11-12-18(17)24/h7-13,19-21H,1-6H3/t19-,20-,21-/m1/s1
InChIKeyGSGGPFLBTJPJCG-NJDAHSKKSA-N
MW451.45 g/mol
LogP7.10
Rot. Bonds5

About [(R)-[(2S,3R)-3-(5-bromo-2-fluorophenyl)oxiran-2-yl]-(4-methylphenyl)methoxy]-tert-butyl-dimethylsilane

[(R)-[(2S,3R)-3-(5-bromo-2-fluorophenyl)oxiran-2-yl]-(4-methylphenyl)methoxy]-tert-butyl-dimethylsilane (PubChem CID 138977710) has the molecular formula C22H28BrFO2Si and a molecular weight of 451.45 g/mol. Its IUPAC name is [(R)-[(2S,3R)-3-(5-bromo-2-fluorophenyl)oxiran-2-yl]-(4-methylphenyl)methoxy]-tert-butyl-dimethylsilane.

Molecular Properties

Compound Name[(R)-[(2S,3R)-3-(5-bromo-2-fluorophenyl)oxiran-2-yl]-(4-methylphenyl)methoxy]-tert-butyl-dimethylsilane
PubChem CID138977710
Molecular FormulaC22H28BrFO2Si
Molecular Weight451.45 g/mol
Exact Mass450.10
IUPAC Name[(R)-[(2S,3R)-3-(5-bromo-2-fluorophenyl)oxiran-2-yl]-(4-methylphenyl)methoxy]-tert-butyl-dimethylsilane
SMILESCc1ccc([C@@H](O[Si](C)(C)C(C)(C)C)[C@H]2O[C@@H]2c2cc(Br)ccc2F)cc1
InChIInChI=1S/C22H28BrFO2Si/c1-14-7-9-15(10-8-14)19(26-27(5,6)22(2,3)4)21-20(25-21)17-13-16(23)11-12-18(17)24/h7-13,19-21H,1-6H3/t19-,20-,21-/m1/s1
InChIKeyGSGGPFLBTJPJCG-NJDAHSKKSA-N
XLogP7.10
TPSA21.76 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.45
LogP ≤ 57.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

(R)-[(2R,3R)-3-(5-bromo-2-fluorophenyl)oxiran-2-yl]-(4-methylphenyl)methanol
CID 138977712
[4-(3-Bromo-5-fluorophenyl)phenyl]methoxy-tert-butyl-dimethylsilane
CID 15661517
[2-(3-Bromo-4-fluorophenyl)-2-methoxyethoxy]-tert-butyl-dimethylsilane
CID 20785396
(2R)-2-[[(1R)-1-(2-bromo-3-fluoro-4-methylphenyl)ethoxy]methyl]oxirane
CID 58572447
(2R)-2-[[(1R)-1-(2-bromo-5-fluoro-4-methylphenyl)ethoxy]methyl]oxirane
CID 58572497
(2R)-2-[[(1R)-1-(2-bromo-5-fluoro-4-methylphenyl)propoxy]methyl]oxirane
CID 58572543
2-[1-(2-Bromo-5-fluoro-4-methylphenyl)propoxymethyl]oxirane
CID 76833993
(2R)-2-[[(1R)-1-[2-bromo-4-(trifluoromethyl)phenyl]ethoxy]methyl]oxirane
CID 87393475
2-[[(1R)-1-(2-bromo-5-fluoro-4-methylphenyl)propoxy]methyl]oxirane
CID 88042849
2-[[(1R)-1-(2-bromo-3-fluoro-4-methylphenyl)ethoxy]methyl]oxirane
CID 88571554
2-[[(1R)-1-[2-bromo-4-(trifluoromethyl)phenyl]ethoxy]methyl]oxirane
CID 88572716
2-[[(1R)-1-(2-bromo-5-fluoro-4-methylphenyl)ethoxy]methyl]oxirane
CID 88892461

Frequently Asked Questions

What is the IUPAC name of [(R)-[(2S,3R)-3-(5-bromo-2-fluorophenyl)oxiran-2-yl]-(4-methylphenyl)methoxy]-tert-butyl-dimethylsilane?
The IUPAC name of [(R)-[(2S,3R)-3-(5-bromo-2-fluorophenyl)oxiran-2-yl]-(4-methylphenyl)methoxy]-tert-butyl-dimethylsilane (CID 138977710) is [(R)-[(2S,3R)-3-(5-bromo-2-fluorophenyl)oxiran-2-yl]-(4-methylphenyl)methoxy]-tert-butyl-dimethylsilane.
What is the SMILES notation for [(R)-[(2S,3R)-3-(5-bromo-2-fluorophenyl)oxiran-2-yl]-(4-methylphenyl)methoxy]-tert-butyl-dimethylsilane?
The canonical SMILES for [(R)-[(2S,3R)-3-(5-bromo-2-fluorophenyl)oxiran-2-yl]-(4-methylphenyl)methoxy]-tert-butyl-dimethylsilane is Cc1ccc([C@@H](O[Si](C)(C)C(C)(C)C)[C@H]2O[C@@H]2c2cc(Br)ccc2F)cc1.
What is the InChIKey of [(R)-[(2S,3R)-3-(5-bromo-2-fluorophenyl)oxiran-2-yl]-(4-methylphenyl)methoxy]-tert-butyl-dimethylsilane?
The InChIKey is GSGGPFLBTJPJCG-NJDAHSKKSA-N. The full InChI is InChI=1S/C22H28BrFO2Si/c1-14-7-9-15(10-8-14)19(26-27(5,6)22(2,3)4)21-20(25-21)17-13-16(23)11-12-18(17)24/h7-13,19-21H,1-6H3/t19-,20-,21-/m1/s1.
What are the key properties of [(R)-[(2S,3R)-3-(5-bromo-2-fluorophenyl)oxiran-2-yl]-(4-methylphenyl)methoxy]-tert-butyl-dimethylsilane?
[(R)-[(2S,3R)-3-(5-bromo-2-fluorophenyl)oxiran-2-yl]-(4-methylphenyl)methoxy]-tert-butyl-dimethylsilane has a molecular weight of 451.45 g/mol, XLogP of 7.10, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(R)-[(2S,3R)-3-(5-bromo-2-fluorophenyl)oxiran-2-yl]-(4-methylphenyl)methoxy]-tert-butyl-dimethylsilane is sourced from PubChem (CID 138977710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).