2-bromo-1-[2-ethoxy-3-(trifluoromethoxy)phenyl]propan-1-one

C12H12BrF3O3 — CID 134618682

IUPAC2-bromo-1-[2-ethoxy-3-(trifluoromethoxy)phenyl]propan-1-one
SMILESCCOc1c(OC(F)(F)F)cccc1C(=O)C(C)Br
InChIInChI=1S/C12H12BrF3O3/c1-3-18-11-8(10(17)7(2)13)5-4-6-9(11)19-12(14,15)16/h4-7H,3H2,1-2H3
InChIKeyUCGIHXVEZHZKCT-UHFFFAOYSA-N
MW341.12 g/mol
LogP3.95
Rot. Bonds5

About 2-bromo-1-[2-ethoxy-3-(trifluoromethoxy)phenyl]propan-1-one

2-bromo-1-[2-ethoxy-3-(trifluoromethoxy)phenyl]propan-1-one (PubChem CID 134618682) has the molecular formula C12H12BrF3O3 and a molecular weight of 341.12 g/mol. Its IUPAC name is 2-bromo-1-[2-ethoxy-3-(trifluoromethoxy)phenyl]propan-1-one.

Molecular Properties

Compound Name2-bromo-1-[2-ethoxy-3-(trifluoromethoxy)phenyl]propan-1-one
PubChem CID134618682
Molecular FormulaC12H12BrF3O3
Molecular Weight341.12 g/mol
Exact Mass339.99
IUPAC Name2-bromo-1-[2-ethoxy-3-(trifluoromethoxy)phenyl]propan-1-one
SMILESCCOc1c(OC(F)(F)F)cccc1C(=O)C(C)Br
InChIInChI=1S/C12H12BrF3O3/c1-3-18-11-8(10(17)7(2)13)5-4-6-9(11)19-12(14,15)16/h4-7H,3H2,1-2H3
InChIKeyUCGIHXVEZHZKCT-UHFFFAOYSA-N
XLogP3.95
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.12
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-ethoxy-3-(trifluoromethoxy)benzoate
CID 170681949
2-bromo-1-(2-ethoxy-3-methoxyphenyl)propan-1-one
CID 134618688
3-bromo-1-[2-ethoxy-3-(trifluoromethoxy)phenyl]propan-1-one
CID 134624512
2-bromo-1-[2-fluoro-3-(trifluoromethoxy)phenyl]propan-1-one
CID 134619087
2-bromo-1-(3-bromo-2-ethoxyphenyl)propan-1-one
CID 134618841
2-bromo-1-(2-ethoxy-3-ethylphenyl)propan-1-one
CID 134618685
1-chloro-1-[2-ethoxy-3-(trifluoromethoxy)phenyl]propan-2-one
CID 166640938
2-bromo-1-(3-ethoxy-2-fluorophenyl)propan-1-one
CID 134618855
2-[2-(2-bromopropanoyl)-6-(trifluoromethoxy)phenyl]acetonitrile
CID 170838179
2-bromo-1-(2-ethoxy-3-methylsulfanylphenyl)propan-1-one
CID 134618681
2-[2-(2-bromopropanoyl)-6-(trifluoromethoxy)phenyl]-2-hydroxyacetic acid
CID 135741003
1-bromo-1-[3-ethoxy-2-(trifluoromethoxy)phenyl]propan-2-one
CID 134615885

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-[2-ethoxy-3-(trifluoromethoxy)phenyl]propan-1-one?
The IUPAC name of 2-bromo-1-[2-ethoxy-3-(trifluoromethoxy)phenyl]propan-1-one (CID 134618682) is 2-bromo-1-[2-ethoxy-3-(trifluoromethoxy)phenyl]propan-1-one.
What is the SMILES notation for 2-bromo-1-[2-ethoxy-3-(trifluoromethoxy)phenyl]propan-1-one?
The canonical SMILES for 2-bromo-1-[2-ethoxy-3-(trifluoromethoxy)phenyl]propan-1-one is CCOc1c(OC(F)(F)F)cccc1C(=O)C(C)Br.
What is the InChIKey of 2-bromo-1-[2-ethoxy-3-(trifluoromethoxy)phenyl]propan-1-one?
The InChIKey is UCGIHXVEZHZKCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrF3O3/c1-3-18-11-8(10(17)7(2)13)5-4-6-9(11)19-12(14,15)16/h4-7H,3H2,1-2H3.
What are the key properties of 2-bromo-1-[2-ethoxy-3-(trifluoromethoxy)phenyl]propan-1-one?
2-bromo-1-[2-ethoxy-3-(trifluoromethoxy)phenyl]propan-1-one has a molecular weight of 341.12 g/mol, XLogP of 3.95, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-[2-ethoxy-3-(trifluoromethoxy)phenyl]propan-1-one is sourced from PubChem (CID 134618682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).