2-bromo-1-[2-fluoro-6-(trifluoromethoxy)phenyl]ethanone

C9H5BrF4O2 — CID 171028640

IUPAC2-bromo-1-[2-fluoro-6-(trifluoromethoxy)phenyl]ethanone
SMILESO=C(CBr)c1c(F)cccc1OC(F)(F)F
InChIInChI=1S/C9H5BrF4O2/c10-4-6(15)8-5(11)2-1-3-7(8)16-9(12,13)14/h1-3H,4H2
InChIKeyWCUJMCDNZVQXPH-UHFFFAOYSA-N
MW301.03 g/mol
LogP3.30
Rot. Bonds3

About 2-bromo-1-[2-fluoro-6-(trifluoromethoxy)phenyl]ethanone

2-bromo-1-[2-fluoro-6-(trifluoromethoxy)phenyl]ethanone (PubChem CID 171028640) has the molecular formula C9H5BrF4O2 and a molecular weight of 301.03 g/mol. Its IUPAC name is 2-bromo-1-[2-fluoro-6-(trifluoromethoxy)phenyl]ethanone.

Molecular Properties

Compound Name2-bromo-1-[2-fluoro-6-(trifluoromethoxy)phenyl]ethanone
PubChem CID171028640
Molecular FormulaC9H5BrF4O2
Molecular Weight301.03 g/mol
Exact Mass299.94
IUPAC Name2-bromo-1-[2-fluoro-6-(trifluoromethoxy)phenyl]ethanone
SMILESO=C(CBr)c1c(F)cccc1OC(F)(F)F
InChIInChI=1S/C9H5BrF4O2/c10-4-6(15)8-5(11)2-1-3-7(8)16-9(12,13)14/h1-3H,4H2
InChIKeyWCUJMCDNZVQXPH-UHFFFAOYSA-N
XLogP3.30
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.03
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-bromo-1-[2-fluoro-6-(trifluoromethoxy)phenyl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-bromo-1-[4-fluoro-3-(trifluoromethoxy)phenyl]ethanone
CID 98041667
1-[2-bromo-6-(trifluoromethoxy)phenyl]-3-chloropropan-1-one
CID 119013900
3-bromo-1-[2-(difluoromethoxy)-6-(trifluoromethoxy)phenyl]propan-1-one
CID 134625148
1-[2-methylsulfanyl-6-(trifluoromethoxy)phenyl]propan-1-one
CID 166640859
2,6-difluoro-N'-[2-(trifluoromethoxy)benzoyl]benzohydrazide
CID 2744785
2-fluoro-6-(trifluoromethoxy)phenol
CID 68960936
1-bromo-3-[2-hydroxy-6-(trifluoromethoxy)phenyl]propan-2-one
CID 134617061
1-bromo-1-[2-fluoro-6-(trifluoromethoxy)phenyl]propan-2-one
CID 134615787
2-bromo-1-[3-hydroxy-4-(trifluoromethoxy)phenyl]ethanone
CID 170998241
2,3-dibromo-1-(2,6-difluorophenyl)propan-1-one
CID 130136886
(2-bromo-6-fluorophenyl)-[2-(trifluoromethoxy)phenyl]methanol
CID 114885764
2-amino-6-(trifluoromethoxy)benzamide
CID 119018163

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-[2-fluoro-6-(trifluoromethoxy)phenyl]ethanone?
The IUPAC name of 2-bromo-1-[2-fluoro-6-(trifluoromethoxy)phenyl]ethanone (CID 171028640) is 2-bromo-1-[2-fluoro-6-(trifluoromethoxy)phenyl]ethanone.
What is the SMILES notation for 2-bromo-1-[2-fluoro-6-(trifluoromethoxy)phenyl]ethanone?
The canonical SMILES for 2-bromo-1-[2-fluoro-6-(trifluoromethoxy)phenyl]ethanone is O=C(CBr)c1c(F)cccc1OC(F)(F)F.
What is the InChIKey of 2-bromo-1-[2-fluoro-6-(trifluoromethoxy)phenyl]ethanone?
The InChIKey is WCUJMCDNZVQXPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5BrF4O2/c10-4-6(15)8-5(11)2-1-3-7(8)16-9(12,13)14/h1-3H,4H2.
What are the key properties of 2-bromo-1-[2-fluoro-6-(trifluoromethoxy)phenyl]ethanone?
2-bromo-1-[2-fluoro-6-(trifluoromethoxy)phenyl]ethanone has a molecular weight of 301.03 g/mol, XLogP of 3.30, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-[2-fluoro-6-(trifluoromethoxy)phenyl]ethanone is sourced from PubChem (CID 171028640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).