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

C9H5BrF3IO — CID 171007551

IUPAC1-[4-bromo-2-iodo-3-(trifluoromethyl)phenyl]ethanone
SMILESCC(=O)c1ccc(Br)c(C(F)(F)F)c1I
InChIInChI=1S/C9H5BrF3IO/c1-4(15)5-2-3-6(10)7(8(5)14)9(11,12)13/h2-3H,1H3
InChIKeyUDUXJNKTDCDNIS-UHFFFAOYSA-N
MW392.94 g/mol
LogP4.28
Rot. Bonds1

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

1-[4-bromo-2-iodo-3-(trifluoromethyl)phenyl]ethanone (PubChem CID 171007551) has the molecular formula C9H5BrF3IO and a molecular weight of 392.94 g/mol. Its IUPAC name is 1-[4-bromo-2-iodo-3-(trifluoromethyl)phenyl]ethanone.

Molecular Properties

Compound Name1-[4-bromo-2-iodo-3-(trifluoromethyl)phenyl]ethanone
PubChem CID171007551
Molecular FormulaC9H5BrF3IO
Molecular Weight392.94 g/mol
Exact Mass391.85
IUPAC Name1-[4-bromo-2-iodo-3-(trifluoromethyl)phenyl]ethanone
SMILESCC(=O)c1ccc(Br)c(C(F)(F)F)c1I
InChIInChI=1S/C9H5BrF3IO/c1-4(15)5-2-3-6(10)7(8(5)14)9(11,12)13/h2-3H,1H3
InChIKeyUDUXJNKTDCDNIS-UHFFFAOYSA-N
XLogP4.28
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.94
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-[4-bromo-2-fluoro-3-(trifluoromethyl)phenyl]ethanone
CID 163339150
1-[2-iodo-4-methoxy-3-(trifluoromethyl)phenyl]ethanone
CID 131309518
1-[3-iodo-4-methyl-2-(trifluoromethyl)phenyl]ethanone
CID 171016673
1-[3-bromo-6-fluoro-2-(trifluoromethyl)phenyl]ethanone
CID 131371837
4-bromo-2-methyl-3-(trifluoromethyl)benzoic acid
CID 121344753
4-bromo-2-fluoro-3-(trifluoromethyl)benzoic acid
CID 19358335
1-[2-bromo-4-methoxy-3-(trifluoromethyl)phenyl]ethanone
CID 171008290
2-acetyl-4-bromo-3-(trifluoromethyl)benzaldehyde
CID 171004195
6-acetyl-3-iodo-2-(trifluoromethyl)benzaldehyde
CID 171016574
1-[2,4-dimethyl-3-(trifluoromethyl)phenyl]ethanone
CID 170996569
1-bromo-4-iodo-3-methyl-2-(trifluoromethyl)benzene
CID 166637898
1-[3-bromo-2-fluoro-4-(trifluoromethyl)phenyl]ethanone
CID 171007548

Frequently Asked Questions

What is the IUPAC name of 1-[4-bromo-2-iodo-3-(trifluoromethyl)phenyl]ethanone?
The IUPAC name of 1-[4-bromo-2-iodo-3-(trifluoromethyl)phenyl]ethanone (CID 171007551) is 1-[4-bromo-2-iodo-3-(trifluoromethyl)phenyl]ethanone.
What is the SMILES notation for 1-[4-bromo-2-iodo-3-(trifluoromethyl)phenyl]ethanone?
The canonical SMILES for 1-[4-bromo-2-iodo-3-(trifluoromethyl)phenyl]ethanone is CC(=O)c1ccc(Br)c(C(F)(F)F)c1I.
What is the InChIKey of 1-[4-bromo-2-iodo-3-(trifluoromethyl)phenyl]ethanone?
The InChIKey is UDUXJNKTDCDNIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5BrF3IO/c1-4(15)5-2-3-6(10)7(8(5)14)9(11,12)13/h2-3H,1H3.
What are the key properties of 1-[4-bromo-2-iodo-3-(trifluoromethyl)phenyl]ethanone?
1-[4-bromo-2-iodo-3-(trifluoromethyl)phenyl]ethanone has a molecular weight of 392.94 g/mol, XLogP of 4.28, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-bromo-2-iodo-3-(trifluoromethyl)phenyl]ethanone is sourced from PubChem (CID 171007551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).