1-[2,5-dibromo-4-(trifluoromethyl)phenyl]ethanone

C9H5Br2F3O — CID 171005665

IUPAC1-[2,5-dibromo-4-(trifluoromethyl)phenyl]ethanone
SMILESCC(=O)c1cc(Br)c(C(F)(F)F)cc1Br
InChIInChI=1S/C9H5Br2F3O/c1-4(15)5-2-8(11)6(3-7(5)10)9(12,13)14/h2-3H,1H3
InChIKeyRKMYVYXSMAAWDS-UHFFFAOYSA-N
MW345.94 g/mol
LogP4.43
Rot. Bonds1

About 1-[2,5-dibromo-4-(trifluoromethyl)phenyl]ethanone

1-[2,5-dibromo-4-(trifluoromethyl)phenyl]ethanone (PubChem CID 171005665) has the molecular formula C9H5Br2F3O and a molecular weight of 345.94 g/mol. Its IUPAC name is 1-[2,5-dibromo-4-(trifluoromethyl)phenyl]ethanone.

Molecular Properties

Compound Name1-[2,5-dibromo-4-(trifluoromethyl)phenyl]ethanone
PubChem CID171005665
Molecular FormulaC9H5Br2F3O
Molecular Weight345.94 g/mol
Exact Mass343.87
IUPAC Name1-[2,5-dibromo-4-(trifluoromethyl)phenyl]ethanone
SMILESCC(=O)c1cc(Br)c(C(F)(F)F)cc1Br
InChIInChI=1S/C9H5Br2F3O/c1-4(15)5-2-8(11)6(3-7(5)10)9(12,13)14/h2-3H,1H3
InChIKeyRKMYVYXSMAAWDS-UHFFFAOYSA-N
XLogP4.43
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.94
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1-[5-bromo-2-fluoro-4-(trifluoromethyl)phenyl]ethanone
CID 131353927
1-[2-bromo-5-chloro-4-(trifluoromethyl)phenyl]ethanone
CID 121227611
1-[2-bromo-5-nitro-4-(trifluoromethyl)phenyl]ethanone
CID 171002976
1-[4-bromo-5-fluoro-2-(trifluoromethyl)phenyl]ethanone
CID 131353929
2-acetyl-5-bromo-4-(trifluoromethyl)benzonitrile
CID 171008277
N-[2-acetamido-4-bromo-5-(trifluoromethyl)phenyl]acetamide
CID 170906918
1-(2,5-dibromo-4-fluorophenyl)ethanone
CID 119017691
5-bromo-2,4-bis(trifluoromethyl)benzamide
CID 134640615
5-bromo-2-methyl-4-(trifluoromethyl)benzoyl chloride
CID 171009025
1-[2,5-dibromo-4-(trifluoromethoxy)phenyl]ethanone
CID 171005603
methyl 4-bromo-2,5-bis(trifluoromethyl)benzoate
CID 18925692
2-bromo-4,5-bis(trifluoromethyl)benzoic acid
CID 118801484

Frequently Asked Questions

What is the IUPAC name of 1-[2,5-dibromo-4-(trifluoromethyl)phenyl]ethanone?
The IUPAC name of 1-[2,5-dibromo-4-(trifluoromethyl)phenyl]ethanone (CID 171005665) is 1-[2,5-dibromo-4-(trifluoromethyl)phenyl]ethanone.
What is the SMILES notation for 1-[2,5-dibromo-4-(trifluoromethyl)phenyl]ethanone?
The canonical SMILES for 1-[2,5-dibromo-4-(trifluoromethyl)phenyl]ethanone is CC(=O)c1cc(Br)c(C(F)(F)F)cc1Br.
What is the InChIKey of 1-[2,5-dibromo-4-(trifluoromethyl)phenyl]ethanone?
The InChIKey is RKMYVYXSMAAWDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5Br2F3O/c1-4(15)5-2-8(11)6(3-7(5)10)9(12,13)14/h2-3H,1H3.
What are the key properties of 1-[2,5-dibromo-4-(trifluoromethyl)phenyl]ethanone?
1-[2,5-dibromo-4-(trifluoromethyl)phenyl]ethanone has a molecular weight of 345.94 g/mol, XLogP of 4.43, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,5-dibromo-4-(trifluoromethyl)phenyl]ethanone is sourced from PubChem (CID 171005665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).