1-(2-bromo-4-ethoxyphenyl)-2-(2,2,2-trifluoroethoxy)ethanone

C12H12BrF3O3 — CID 103206758

IUPAC1-(2-bromo-4-ethoxyphenyl)-2-(2,2,2-trifluoroethoxy)ethanone
SMILESCCOc1ccc(C(=O)COCC(F)(F)F)c(Br)c1
InChIInChI=1S/C12H12BrF3O3/c1-2-19-8-3-4-9(10(13)5-8)11(17)6-18-7-12(14,15)16/h3-5H,2,6-7H2,1H3
InChIKeyUUQKLFBYKDACAH-UHFFFAOYSA-N
MW341.12 g/mol
LogP3.61
Rot. Bonds6

About 1-(2-bromo-4-ethoxyphenyl)-2-(2,2,2-trifluoroethoxy)ethanone

1-(2-bromo-4-ethoxyphenyl)-2-(2,2,2-trifluoroethoxy)ethanone (PubChem CID 103206758) has the molecular formula C12H12BrF3O3 and a molecular weight of 341.12 g/mol. Its IUPAC name is 1-(2-bromo-4-ethoxyphenyl)-2-(2,2,2-trifluoroethoxy)ethanone.

Molecular Properties

Compound Name1-(2-bromo-4-ethoxyphenyl)-2-(2,2,2-trifluoroethoxy)ethanone
PubChem CID103206758
Molecular FormulaC12H12BrF3O3
Molecular Weight341.12 g/mol
Exact Mass339.99
IUPAC Name1-(2-bromo-4-ethoxyphenyl)-2-(2,2,2-trifluoroethoxy)ethanone
SMILESCCOc1ccc(C(=O)COCC(F)(F)F)c(Br)c1
InChIInChI=1S/C12H12BrF3O3/c1-2-19-8-3-4-9(10(13)5-8)11(17)6-18-7-12(14,15)16/h3-5H,2,6-7H2,1H3
InChIKeyUUQKLFBYKDACAH-UHFFFAOYSA-N
XLogP3.61
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.12
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2-bromo-4-ethoxyphenyl)-2,2,2-trifluoroethanone
CID 81429202
3-bromo-1-(2-bromo-4-ethoxyphenyl)propan-1-one
CID 134624468
5-ethoxy-2-(2,2,2-trifluoroethoxy)benzoic acid
CID 23035342
1-(2-bromo-4-ethoxyphenyl)prop-2-en-1-one
CID 103522548
(2-bromo-4-ethoxyphenyl)-(2,4-dibromophenyl)methanone
CID 107949965
1-(3-bromo-2,4-dimethoxyphenyl)-2-(2,2,2-trifluoroethoxy)ethanone
CID 103206851
1-(2,4-dimethylphenyl)-2-(2,2,2-trifluoroethoxy)ethanone
CID 43799480
1-(2-bromo-4-ethoxyphenyl)-2-cycloheptylethanone
CID 114457392
2-bromo-N,4-diethoxybenzamide
CID 90850179
1-(3-bromo-2-fluorophenyl)-2-(2,2,2-trifluoroethoxy)ethanone
CID 106645011
N-(3-ethoxyphenyl)-2-(2,2,2-trifluoroethoxy)acetamide
CID 87027979
2-bromo-4-(2,2,2-trifluoroethoxy)benzenecarbothioamide
CID 107278243

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-4-ethoxyphenyl)-2-(2,2,2-trifluoroethoxy)ethanone?
The IUPAC name of 1-(2-bromo-4-ethoxyphenyl)-2-(2,2,2-trifluoroethoxy)ethanone (CID 103206758) is 1-(2-bromo-4-ethoxyphenyl)-2-(2,2,2-trifluoroethoxy)ethanone.
What is the SMILES notation for 1-(2-bromo-4-ethoxyphenyl)-2-(2,2,2-trifluoroethoxy)ethanone?
The canonical SMILES for 1-(2-bromo-4-ethoxyphenyl)-2-(2,2,2-trifluoroethoxy)ethanone is CCOc1ccc(C(=O)COCC(F)(F)F)c(Br)c1.
What is the InChIKey of 1-(2-bromo-4-ethoxyphenyl)-2-(2,2,2-trifluoroethoxy)ethanone?
The InChIKey is UUQKLFBYKDACAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrF3O3/c1-2-19-8-3-4-9(10(13)5-8)11(17)6-18-7-12(14,15)16/h3-5H,2,6-7H2,1H3.
What are the key properties of 1-(2-bromo-4-ethoxyphenyl)-2-(2,2,2-trifluoroethoxy)ethanone?
1-(2-bromo-4-ethoxyphenyl)-2-(2,2,2-trifluoroethoxy)ethanone has a molecular weight of 341.12 g/mol, XLogP of 3.61, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-4-ethoxyphenyl)-2-(2,2,2-trifluoroethoxy)ethanone is sourced from PubChem (CID 103206758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).