1-(3-bromo-2,4-dimethoxyphenyl)-2-(2,2,2-trifluoroethoxy)ethanone

C12H12BrF3O4 — CID 103206851

IUPAC1-(3-bromo-2,4-dimethoxyphenyl)-2-(2,2,2-trifluoroethoxy)ethanone
SMILESCOc1ccc(C(=O)COCC(F)(F)F)c(OC)c1Br
InChIInChI=1S/C12H12BrF3O4/c1-18-9-4-3-7(11(19-2)10(9)13)8(17)5-20-6-12(14,15)16/h3-4H,5-6H2,1-2H3
InChIKeyFAZKPMFYVCLAKJ-UHFFFAOYSA-N
MW357.12 g/mol
LogP3.23
Rot. Bonds6

About 1-(3-bromo-2,4-dimethoxyphenyl)-2-(2,2,2-trifluoroethoxy)ethanone

1-(3-bromo-2,4-dimethoxyphenyl)-2-(2,2,2-trifluoroethoxy)ethanone (PubChem CID 103206851) has the molecular formula C12H12BrF3O4 and a molecular weight of 357.12 g/mol. Its IUPAC name is 1-(3-bromo-2,4-dimethoxyphenyl)-2-(2,2,2-trifluoroethoxy)ethanone.

Molecular Properties

Compound Name1-(3-bromo-2,4-dimethoxyphenyl)-2-(2,2,2-trifluoroethoxy)ethanone
PubChem CID103206851
Molecular FormulaC12H12BrF3O4
Molecular Weight357.12 g/mol
Exact Mass355.99
IUPAC Name1-(3-bromo-2,4-dimethoxyphenyl)-2-(2,2,2-trifluoroethoxy)ethanone
SMILESCOc1ccc(C(=O)COCC(F)(F)F)c(OC)c1Br
InChIInChI=1S/C12H12BrF3O4/c1-18-9-4-3-7(11(19-2)10(9)13)8(17)5-20-6-12(14,15)16/h3-4H,5-6H2,1-2H3
InChIKeyFAZKPMFYVCLAKJ-UHFFFAOYSA-N
XLogP3.23
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.12
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-(3-bromo-2,4-dimethoxyphenyl)-2-(2,2,2-trifluoroethoxy)ethanone with MolForge

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Related Compounds

2-(2,2,2-trifluoroethoxy)-1-(2,3,4-trimethoxyphenyl)ethanone
CID 103206613
1-(3-bromo-2,4-dimethoxyphenyl)-3-(2,2,2-trifluoroethoxy)propan-1-one
CID 103206850
1-(3-bromo-2,4-dimethoxyphenyl)-2-propan-2-yloxyethanone
CID 103524366
1-(5-fluoro-2-methoxyphenyl)-2-(2,2,2-trifluoroethoxy)ethanone
CID 43799433
1-(3-bromo-2,4-dimethoxyphenyl)-2-phenoxyethanone
CID 103523048
2-[2-oxo-2-(2,3,4-trimethoxyphenyl)ethoxy]acetic acid
CID 61327591
1-(2-bromo-4-ethoxyphenyl)-2-(2,2,2-trifluoroethoxy)ethanone
CID 103206758
3,3,3-trifluoro-1-(2,3,4-trimethoxyphenyl)propan-1-one
CID 43588937
1-(3-bromo-2,4-dimethoxyphenyl)-2-methoxybutan-1-one
CID 103523128
1-(3-bromo-2,4-dimethoxyphenyl)-4-methoxy-3-methylbutan-1-one
CID 103524399
1-(3-bromo-2,4-dimethoxyphenyl)-3-(diethylamino)propan-1-one
CID 103523080
1-(4-chloronaphthalen-1-yl)-2-(2,2,2-trifluoroethoxy)ethanone
CID 103206734

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-2,4-dimethoxyphenyl)-2-(2,2,2-trifluoroethoxy)ethanone?
The IUPAC name of 1-(3-bromo-2,4-dimethoxyphenyl)-2-(2,2,2-trifluoroethoxy)ethanone (CID 103206851) is 1-(3-bromo-2,4-dimethoxyphenyl)-2-(2,2,2-trifluoroethoxy)ethanone.
What is the SMILES notation for 1-(3-bromo-2,4-dimethoxyphenyl)-2-(2,2,2-trifluoroethoxy)ethanone?
The canonical SMILES for 1-(3-bromo-2,4-dimethoxyphenyl)-2-(2,2,2-trifluoroethoxy)ethanone is COc1ccc(C(=O)COCC(F)(F)F)c(OC)c1Br.
What is the InChIKey of 1-(3-bromo-2,4-dimethoxyphenyl)-2-(2,2,2-trifluoroethoxy)ethanone?
The InChIKey is FAZKPMFYVCLAKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrF3O4/c1-18-9-4-3-7(11(19-2)10(9)13)8(17)5-20-6-12(14,15)16/h3-4H,5-6H2,1-2H3.
What are the key properties of 1-(3-bromo-2,4-dimethoxyphenyl)-2-(2,2,2-trifluoroethoxy)ethanone?
1-(3-bromo-2,4-dimethoxyphenyl)-2-(2,2,2-trifluoroethoxy)ethanone has a molecular weight of 357.12 g/mol, XLogP of 3.23, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-2,4-dimethoxyphenyl)-2-(2,2,2-trifluoroethoxy)ethanone is sourced from PubChem (CID 103206851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).