2-[[1-(4-bromo-3,5-dimethoxyphenyl)-2,2,2-trifluoroethoxy]methyl]oxirane

C13H14BrF3O4 — CID 102548181

IUPAC2-[[1-(4-bromo-3,5-dimethoxyphenyl)-2,2,2-trifluoroethoxy]methyl]oxirane
SMILESCOc1cc(C(OCC2CO2)C(F)(F)F)cc(OC)c1Br
InChIInChI=1S/C13H14BrF3O4/c1-18-9-3-7(4-10(19-2)11(9)14)12(13(15,16)17)21-6-8-5-20-8/h3-4,8,12H,5-6H2,1-2H3
InChIKeyTVJVIUPUYZBLJH-UHFFFAOYSA-N
MW371.15 g/mol
LogP3.49
Rot. Bonds6

About 2-[[1-(4-bromo-3,5-dimethoxyphenyl)-2,2,2-trifluoroethoxy]methyl]oxirane

2-[[1-(4-bromo-3,5-dimethoxyphenyl)-2,2,2-trifluoroethoxy]methyl]oxirane (PubChem CID 102548181) has the molecular formula C13H14BrF3O4 and a molecular weight of 371.15 g/mol. Its IUPAC name is 2-[[1-(4-bromo-3,5-dimethoxyphenyl)-2,2,2-trifluoroethoxy]methyl]oxirane.

Molecular Properties

Compound Name2-[[1-(4-bromo-3,5-dimethoxyphenyl)-2,2,2-trifluoroethoxy]methyl]oxirane
PubChem CID102548181
Molecular FormulaC13H14BrF3O4
Molecular Weight371.15 g/mol
Exact Mass370.00
IUPAC Name2-[[1-(4-bromo-3,5-dimethoxyphenyl)-2,2,2-trifluoroethoxy]methyl]oxirane
SMILESCOc1cc(C(OCC2CO2)C(F)(F)F)cc(OC)c1Br
InChIInChI=1S/C13H14BrF3O4/c1-18-9-3-7(4-10(19-2)11(9)14)12(13(15,16)17)21-6-8-5-20-8/h3-4,8,12H,5-6H2,1-2H3
InChIKeyTVJVIUPUYZBLJH-UHFFFAOYSA-N
XLogP3.49
TPSA40.22 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.15
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[[(1S)-1-(3-chloro-4-methoxyphenyl)-2,2,2-trifluoroethoxy]methyl]oxirane
CID 97179821
(2R)-2-[[(1S)-2,2,2-trifluoro-1-(4-methoxyphenyl)ethoxy]methyl]oxirane
CID 97179827
(2S)-2-[[(1R)-1-(4-bromophenyl)-2,2,2-trifluoroethoxy]methyl]oxirane
CID 97179850
(2R)-2-[[(1R)-2,2,2-trifluoro-1-(2,3,4-trimethoxyphenyl)ethoxy]methyl]oxirane
CID 97179868
(2R)-2-[[(1R)-1-(4-tert-butylphenyl)-2,2,2-trifluoroethoxy]methyl]oxirane
CID 97179964
(2S)-2-[[(1R)-2,2,2-trifluoro-1-(4-fluoro-3-methylphenyl)ethoxy]methyl]oxirane
CID 97179906
(2S)-2-[[(1R)-2,2,2-trifluoro-1-(4-fluorophenyl)ethoxy]methyl]oxirane
CID 97179834
2-[[1-(4-chlorophenyl)-2,2,2-trifluoroethoxy]methyl]oxirane
CID 102548141
2-[[2,2,2-trifluoro-1-(3-fluorophenyl)ethoxy]methyl]oxirane
CID 102548145
(2R)-2-[[(1R)-2,2,2-trifluoro-1-(3-fluorophenyl)ethoxy]methyl]oxirane
CID 97179832
(2S)-2-[[(1S)-1-(2-bromophenyl)-2,2,2-trifluoroethoxy]methyl]oxirane
CID 97179841
2-[[1-(3-chloro-4-fluorophenyl)-2,2,2-trifluoroethoxy]methyl]oxirane
CID 102548175

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(4-bromo-3,5-dimethoxyphenyl)-2,2,2-trifluoroethoxy]methyl]oxirane?
The IUPAC name of 2-[[1-(4-bromo-3,5-dimethoxyphenyl)-2,2,2-trifluoroethoxy]methyl]oxirane (CID 102548181) is 2-[[1-(4-bromo-3,5-dimethoxyphenyl)-2,2,2-trifluoroethoxy]methyl]oxirane.
What is the SMILES notation for 2-[[1-(4-bromo-3,5-dimethoxyphenyl)-2,2,2-trifluoroethoxy]methyl]oxirane?
The canonical SMILES for 2-[[1-(4-bromo-3,5-dimethoxyphenyl)-2,2,2-trifluoroethoxy]methyl]oxirane is COc1cc(C(OCC2CO2)C(F)(F)F)cc(OC)c1Br.
What is the InChIKey of 2-[[1-(4-bromo-3,5-dimethoxyphenyl)-2,2,2-trifluoroethoxy]methyl]oxirane?
The InChIKey is TVJVIUPUYZBLJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrF3O4/c1-18-9-3-7(4-10(19-2)11(9)14)12(13(15,16)17)21-6-8-5-20-8/h3-4,8,12H,5-6H2,1-2H3.
What are the key properties of 2-[[1-(4-bromo-3,5-dimethoxyphenyl)-2,2,2-trifluoroethoxy]methyl]oxirane?
2-[[1-(4-bromo-3,5-dimethoxyphenyl)-2,2,2-trifluoroethoxy]methyl]oxirane has a molecular weight of 371.15 g/mol, XLogP of 3.49, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(4-bromo-3,5-dimethoxyphenyl)-2,2,2-trifluoroethoxy]methyl]oxirane is sourced from PubChem (CID 102548181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).