1-(4-bromophenyl)-2-(trifluoromethoxy)ethanone

C9H6BrF3O2 — CID 54594545

IUPAC1-(4-bromophenyl)-2-(trifluoromethoxy)ethanone
SMILESO=C(COC(F)(F)F)c1ccc(Br)cc1
InChIInChI=1S/C9H6BrF3O2/c10-7-3-1-6(2-4-7)8(14)5-15-9(11,12)13/h1-4H,5H2
InChIKeyITKXPSCGSMQPPW-UHFFFAOYSA-N
MW283.04 g/mol
LogP3.17
Rot. Bonds3

About 1-(4-bromophenyl)-2-(trifluoromethoxy)ethanone

1-(4-bromophenyl)-2-(trifluoromethoxy)ethanone (PubChem CID 54594545) has the molecular formula C9H6BrF3O2 and a molecular weight of 283.04 g/mol. Its IUPAC name is 1-(4-bromophenyl)-2-(trifluoromethoxy)ethanone.

Molecular Properties

Compound Name1-(4-bromophenyl)-2-(trifluoromethoxy)ethanone
PubChem CID54594545
Molecular FormulaC9H6BrF3O2
Molecular Weight283.04 g/mol
Exact Mass281.95
IUPAC Name1-(4-bromophenyl)-2-(trifluoromethoxy)ethanone
SMILESO=C(COC(F)(F)F)c1ccc(Br)cc1
InChIInChI=1S/C9H6BrF3O2/c10-7-3-1-6(2-4-7)8(14)5-15-9(11,12)13/h1-4H,5H2
InChIKeyITKXPSCGSMQPPW-UHFFFAOYSA-N
XLogP3.17
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.04
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-2-(trifluoromethoxy)ethanone?
The IUPAC name of 1-(4-bromophenyl)-2-(trifluoromethoxy)ethanone (CID 54594545) is 1-(4-bromophenyl)-2-(trifluoromethoxy)ethanone.
What is the SMILES notation for 1-(4-bromophenyl)-2-(trifluoromethoxy)ethanone?
The canonical SMILES for 1-(4-bromophenyl)-2-(trifluoromethoxy)ethanone is O=C(COC(F)(F)F)c1ccc(Br)cc1.
What is the InChIKey of 1-(4-bromophenyl)-2-(trifluoromethoxy)ethanone?
The InChIKey is ITKXPSCGSMQPPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6BrF3O2/c10-7-3-1-6(2-4-7)8(14)5-15-9(11,12)13/h1-4H,5H2.
What are the key properties of 1-(4-bromophenyl)-2-(trifluoromethoxy)ethanone?
1-(4-bromophenyl)-2-(trifluoromethoxy)ethanone has a molecular weight of 283.04 g/mol, XLogP of 3.17, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-2-(trifluoromethoxy)ethanone is sourced from PubChem (CID 54594545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).