2-bromo-1-[4-chloro-5-iodo-2-(trifluoromethyl)phenyl]ethanone

C9H4BrClF3IO — CID 171030119

IUPAC2-bromo-1-[4-chloro-5-iodo-2-(trifluoromethyl)phenyl]ethanone
SMILESO=C(CBr)c1cc(I)c(Cl)cc1C(F)(F)F
InChIInChI=1S/C9H4BrClF3IO/c10-3-8(16)4-1-7(15)6(11)2-5(4)9(12,13)14/h1-2H,3H2
InChIKeyMINGNRMRXVLGMR-UHFFFAOYSA-N
MW427.39 g/mol
LogP4.54
Rot. Bonds2

About 2-bromo-1-[4-chloro-5-iodo-2-(trifluoromethyl)phenyl]ethanone

2-bromo-1-[4-chloro-5-iodo-2-(trifluoromethyl)phenyl]ethanone (PubChem CID 171030119) has the molecular formula C9H4BrClF3IO and a molecular weight of 427.39 g/mol. Its IUPAC name is 2-bromo-1-[4-chloro-5-iodo-2-(trifluoromethyl)phenyl]ethanone.

Molecular Properties

Compound Name2-bromo-1-[4-chloro-5-iodo-2-(trifluoromethyl)phenyl]ethanone
PubChem CID171030119
Molecular FormulaC9H4BrClF3IO
Molecular Weight427.39 g/mol
Exact Mass425.81
IUPAC Name2-bromo-1-[4-chloro-5-iodo-2-(trifluoromethyl)phenyl]ethanone
SMILESO=C(CBr)c1cc(I)c(Cl)cc1C(F)(F)F
InChIInChI=1S/C9H4BrClF3IO/c10-3-8(16)4-1-7(15)6(11)2-5(4)9(12,13)14/h1-2H,3H2
InChIKeyMINGNRMRXVLGMR-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'}

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Related Compounds

2-bromo-1-[4-iodo-2-(trifluoromethyl)phenyl]ethanone
CID 91882548
2-bromo-1-(5-chloro-4-iodo-2-methylphenyl)ethanone
CID 171004733
2-bromo-1-[3-chloro-2-iodo-4-(trifluoromethyl)phenyl]ethanone
CID 171030108
2-bromo-1-[2-bromo-5-chloro-3-(trifluoromethyl)phenyl]ethanone
CID 146675850
2-bromo-1-[2-chloro-5-(trifluoromethyl)phenyl]ethanone
CID 2783183
2-bromo-1-(2-chloro-5-fluoro-4-iodophenyl)ethanone
CID 171004382
2-(2-bromoacetyl)-5-iodo-4-(trifluoromethyl)benzonitrile
CID 171025067
2-(2-bromoacetyl)-4-iodo-6-(trifluoromethyl)benzaldehyde
CID 171022091
3-(2-bromoacetyl)-4-iodo-5-(trifluoromethyl)benzaldehyde
CID 171022226
1-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-bromoethanone
CID 13355521
2-bromo-1-[2-chloro-5-(trifluoromethoxy)phenyl]ethanone
CID 171028846
3-(2-bromoacetyl)-5-iodo-2-(trifluoromethyl)benzaldehyde
CID 171021631

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-[4-chloro-5-iodo-2-(trifluoromethyl)phenyl]ethanone?
The IUPAC name of 2-bromo-1-[4-chloro-5-iodo-2-(trifluoromethyl)phenyl]ethanone (CID 171030119) is 2-bromo-1-[4-chloro-5-iodo-2-(trifluoromethyl)phenyl]ethanone.
What is the SMILES notation for 2-bromo-1-[4-chloro-5-iodo-2-(trifluoromethyl)phenyl]ethanone?
The canonical SMILES for 2-bromo-1-[4-chloro-5-iodo-2-(trifluoromethyl)phenyl]ethanone is O=C(CBr)c1cc(I)c(Cl)cc1C(F)(F)F.
What is the InChIKey of 2-bromo-1-[4-chloro-5-iodo-2-(trifluoromethyl)phenyl]ethanone?
The InChIKey is MINGNRMRXVLGMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4BrClF3IO/c10-3-8(16)4-1-7(15)6(11)2-5(4)9(12,13)14/h1-2H,3H2.
What are the key properties of 2-bromo-1-[4-chloro-5-iodo-2-(trifluoromethyl)phenyl]ethanone?
2-bromo-1-[4-chloro-5-iodo-2-(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-[4-chloro-5-iodo-2-(trifluoromethyl)phenyl]ethanone is sourced from PubChem (CID 171030119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).