2-bromo-1-[3-chloro-2-iodo-4-(trifluoromethyl)phenyl]ethanone

C9H4BrClF3IO — CID 171030108

IUPAC2-bromo-1-[3-chloro-2-iodo-4-(trifluoromethyl)phenyl]ethanone
SMILESO=C(CBr)c1ccc(C(F)(F)F)c(Cl)c1I
InChIInChI=1S/C9H4BrClF3IO/c10-3-6(16)4-1-2-5(9(12,13)14)7(11)8(4)15/h1-2H,3H2
InChIKeyFKQQPAJLCHYPQI-UHFFFAOYSA-N
MW427.39 g/mol
LogP4.54
Rot. Bonds2

About 2-bromo-1-[3-chloro-2-iodo-4-(trifluoromethyl)phenyl]ethanone

2-bromo-1-[3-chloro-2-iodo-4-(trifluoromethyl)phenyl]ethanone (PubChem CID 171030108) has the molecular formula C9H4BrClF3IO and a molecular weight of 427.39 g/mol. Its IUPAC name is 2-bromo-1-[3-chloro-2-iodo-4-(trifluoromethyl)phenyl]ethanone.

Molecular Properties

Compound Name2-bromo-1-[3-chloro-2-iodo-4-(trifluoromethyl)phenyl]ethanone
PubChem CID171030108
Molecular FormulaC9H4BrClF3IO
Molecular Weight427.39 g/mol
Exact Mass425.81
IUPAC Name2-bromo-1-[3-chloro-2-iodo-4-(trifluoromethyl)phenyl]ethanone
SMILESO=C(CBr)c1ccc(C(F)(F)F)c(Cl)c1I
InChIInChI=1S/C9H4BrClF3IO/c10-3-6(16)4-1-2-5(9(12,13)14)7(11)8(4)15/h1-2H,3H2
InChIKeyFKQQPAJLCHYPQI-UHFFFAOYSA-N
XLogP4.54
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.39
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2-bromo-1-[3-chloro-2-iodo-4-(trifluoromethyl)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-iodo-2-(trifluoromethyl)phenyl]ethanone
CID 91882548
2-bromo-1-[4-chloro-5-iodo-2-(trifluoromethyl)phenyl]ethanone
CID 171030119
2-bromo-1-[3-bromo-2-hydroxy-4-(trifluoromethyl)phenyl]ethanone
CID 171007461
2-bromo-1-[2-chloro-4-fluoro-3-(trifluoromethyl)phenyl]ethanone
CID 131469467
6-(2-bromoacetyl)-2-formyl-3-(trifluoromethyl)benzonitrile
CID 171012564
3-(2-bromoacetyl)-4-iodo-5-(trifluoromethyl)benzaldehyde
CID 171022226
2-chloro-1-[2-chloro-6-iodo-3-(trifluoromethyl)phenyl]ethanone
CID 171030134
2-bromo-1-[2-bromo-5-chloro-3-(trifluoromethyl)phenyl]ethanone
CID 146675850
2-bromo-1-[2-chloro-5-(trifluoromethyl)phenyl]ethanone
CID 2783183
3-chloro-2-fluoro-4-(trifluoromethyl)benzoic acid
CID 86277703
2-(2-bromoacetyl)-4-iodo-6-(trifluoromethyl)benzaldehyde
CID 171022091
2-(2-bromoacetyl)-3-iodo-6-(trifluoromethyl)benzaldehyde
CID 171022225

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-[3-chloro-2-iodo-4-(trifluoromethyl)phenyl]ethanone?
The IUPAC name of 2-bromo-1-[3-chloro-2-iodo-4-(trifluoromethyl)phenyl]ethanone (CID 171030108) is 2-bromo-1-[3-chloro-2-iodo-4-(trifluoromethyl)phenyl]ethanone.
What is the SMILES notation for 2-bromo-1-[3-chloro-2-iodo-4-(trifluoromethyl)phenyl]ethanone?
The canonical SMILES for 2-bromo-1-[3-chloro-2-iodo-4-(trifluoromethyl)phenyl]ethanone is O=C(CBr)c1ccc(C(F)(F)F)c(Cl)c1I.
What is the InChIKey of 2-bromo-1-[3-chloro-2-iodo-4-(trifluoromethyl)phenyl]ethanone?
The InChIKey is FKQQPAJLCHYPQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4BrClF3IO/c10-3-6(16)4-1-2-5(9(12,13)14)7(11)8(4)15/h1-2H,3H2.
What are the key properties of 2-bromo-1-[3-chloro-2-iodo-4-(trifluoromethyl)phenyl]ethanone?
2-bromo-1-[3-chloro-2-iodo-4-(trifluoromethyl)phenyl]ethanone has a molecular weight of 427.39 g/mol, XLogP of 4.54, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-[3-chloro-2-iodo-4-(trifluoromethyl)phenyl]ethanone is sourced from PubChem (CID 171030108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).