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

C9H5BrF3IO — CID 91882548

IUPAC2-bromo-1-[4-iodo-2-(trifluoromethyl)phenyl]ethanone
SMILESO=C(CBr)c1ccc(I)cc1C(F)(F)F
InChIInChI=1S/C9H5BrF3IO/c10-4-8(15)6-2-1-5(14)3-7(6)9(11,12)13/h1-3H,4H2
InChIKeyGEFWDNGVNFGFOC-UHFFFAOYSA-N
MW392.94 g/mol
LogP3.89
Rot. Bonds2

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

2-bromo-1-[4-iodo-2-(trifluoromethyl)phenyl]ethanone (PubChem CID 91882548) has the molecular formula C9H5BrF3IO and a molecular weight of 392.94 g/mol. Its IUPAC name is 2-bromo-1-[4-iodo-2-(trifluoromethyl)phenyl]ethanone.

Molecular Properties

Compound Name2-bromo-1-[4-iodo-2-(trifluoromethyl)phenyl]ethanone
PubChem CID91882548
Molecular FormulaC9H5BrF3IO
Molecular Weight392.94 g/mol
Exact Mass391.85
IUPAC Name2-bromo-1-[4-iodo-2-(trifluoromethyl)phenyl]ethanone
SMILESO=C(CBr)c1ccc(I)cc1C(F)(F)F
InChIInChI=1S/C9H5BrF3IO/c10-4-8(15)6-2-1-5(14)3-7(6)9(11,12)13/h1-3H,4H2
InChIKeyGEFWDNGVNFGFOC-UHFFFAOYSA-N
XLogP3.89
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.94
LogP ≤ 53.89
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-[4-iodo-2-(trifluoromethyl)phenyl]ethanone?
The IUPAC name of 2-bromo-1-[4-iodo-2-(trifluoromethyl)phenyl]ethanone (CID 91882548) is 2-bromo-1-[4-iodo-2-(trifluoromethyl)phenyl]ethanone.
What is the SMILES notation for 2-bromo-1-[4-iodo-2-(trifluoromethyl)phenyl]ethanone?
The canonical SMILES for 2-bromo-1-[4-iodo-2-(trifluoromethyl)phenyl]ethanone is O=C(CBr)c1ccc(I)cc1C(F)(F)F.
What is the InChIKey of 2-bromo-1-[4-iodo-2-(trifluoromethyl)phenyl]ethanone?
The InChIKey is GEFWDNGVNFGFOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5BrF3IO/c10-4-8(15)6-2-1-5(14)3-7(6)9(11,12)13/h1-3H,4H2.
What are the key properties of 2-bromo-1-[4-iodo-2-(trifluoromethyl)phenyl]ethanone?
2-bromo-1-[4-iodo-2-(trifluoromethyl)phenyl]ethanone has a molecular weight of 392.94 g/mol, XLogP of 3.89, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-[4-iodo-2-(trifluoromethyl)phenyl]ethanone is sourced from PubChem (CID 91882548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).