1-(2,5-dibromo-4-methylphenyl)-3,3,3-trifluoro-2-(trifluoromethyl)propan-1-one

C11H6Br2F6O — CID 103309437

IUPAC1-(2,5-dibromo-4-methylphenyl)-3,3,3-trifluoro-2-(trifluoromethyl)propan-1-one
SMILESCc1cc(Br)c(C(=O)C(C(F)(F)F)C(F)(F)F)cc1Br
InChIInChI=1S/C11H6Br2F6O/c1-4-2-7(13)5(3-6(4)12)8(20)9(10(14,15)16)11(17,18)19/h2-3,9H,1H3
InChIKeyUSAPYKQVPSFQES-UHFFFAOYSA-N
MW427.96 g/mol
LogP5.44
Rot. Bonds2

About 1-(2,5-dibromo-4-methylphenyl)-3,3,3-trifluoro-2-(trifluoromethyl)propan-1-one

1-(2,5-dibromo-4-methylphenyl)-3,3,3-trifluoro-2-(trifluoromethyl)propan-1-one (PubChem CID 103309437) has the molecular formula C11H6Br2F6O and a molecular weight of 427.96 g/mol. Its IUPAC name is 1-(2,5-dibromo-4-methylphenyl)-3,3,3-trifluoro-2-(trifluoromethyl)propan-1-one.

Molecular Properties

Compound Name1-(2,5-dibromo-4-methylphenyl)-3,3,3-trifluoro-2-(trifluoromethyl)propan-1-one
PubChem CID103309437
Molecular FormulaC11H6Br2F6O
Molecular Weight427.96 g/mol
Exact Mass425.87
IUPAC Name1-(2,5-dibromo-4-methylphenyl)-3,3,3-trifluoro-2-(trifluoromethyl)propan-1-one
SMILESCc1cc(Br)c(C(=O)C(C(F)(F)F)C(F)(F)F)cc1Br
InChIInChI=1S/C11H6Br2F6O/c1-4-2-7(13)5(3-6(4)12)8(20)9(10(14,15)16)11(17,18)19/h2-3,9H,1H3
InChIKeyUSAPYKQVPSFQES-UHFFFAOYSA-N
XLogP5.44
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.96
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 1-(2,5-dibromo-4-methylphenyl)-3,3,3-trifluoro-2-(trifluoromethyl)propan-1-one 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

1-(2,5-dibromo-4-methylphenyl)-2,3-dimethylbutan-1-one
CID 81474226
2-chloro-1-(2,5-dibromo-4-methylphenyl)propan-1-one
CID 81468478
1-(2,5-dibromo-4-methylphenyl)-2-methylbutan-1-one
CID 81468688
1-(2,4-difluoro-5-methylphenyl)-3,3,3-trifluoro-2-(trifluoromethyl)propan-1-one
CID 103309423
1-(2,5-dibromo-4-methylphenyl)-2-methylsulfonylpropan-1-one
CID 104518231
1-(2,5-dibromo-4-methylphenyl)-2,2-dimethylpropan-1-one
CID 81468584
1-(2,5-dibromo-4-methylphenyl)-2-(4-fluorophenyl)ethanone
CID 81473906
1-(2,5-dibromo-4-methylphenyl)-2-ethylhexan-1-one
CID 81468373
1,4-dibromo-2-(1-chloro-2,2,2-trifluoroethyl)-5-methylbenzene
CID 81473344
3,3,3-trifluoro-1-(3-fluoro-4-methylphenyl)-2-(trifluoromethyl)propan-1-one
CID 107129942
1-(3-bromo-2-fluorophenyl)-3,3,3-trifluoro-2-(trifluoromethyl)propan-1-one
CID 106647523
(2-bromophenyl)-(2,5-dibromo-4-methylphenyl)methanone
CID 81468585

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dibromo-4-methylphenyl)-3,3,3-trifluoro-2-(trifluoromethyl)propan-1-one?
The IUPAC name of 1-(2,5-dibromo-4-methylphenyl)-3,3,3-trifluoro-2-(trifluoromethyl)propan-1-one (CID 103309437) is 1-(2,5-dibromo-4-methylphenyl)-3,3,3-trifluoro-2-(trifluoromethyl)propan-1-one.
What is the SMILES notation for 1-(2,5-dibromo-4-methylphenyl)-3,3,3-trifluoro-2-(trifluoromethyl)propan-1-one?
The canonical SMILES for 1-(2,5-dibromo-4-methylphenyl)-3,3,3-trifluoro-2-(trifluoromethyl)propan-1-one is Cc1cc(Br)c(C(=O)C(C(F)(F)F)C(F)(F)F)cc1Br.
What is the InChIKey of 1-(2,5-dibromo-4-methylphenyl)-3,3,3-trifluoro-2-(trifluoromethyl)propan-1-one?
The InChIKey is USAPYKQVPSFQES-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6Br2F6O/c1-4-2-7(13)5(3-6(4)12)8(20)9(10(14,15)16)11(17,18)19/h2-3,9H,1H3.
What are the key properties of 1-(2,5-dibromo-4-methylphenyl)-3,3,3-trifluoro-2-(trifluoromethyl)propan-1-one?
1-(2,5-dibromo-4-methylphenyl)-3,3,3-trifluoro-2-(trifluoromethyl)propan-1-one has a molecular weight of 427.96 g/mol, XLogP of 5.44, 2 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-methylphenyl)-3,3,3-trifluoro-2-(trifluoromethyl)propan-1-one is sourced from PubChem (CID 103309437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).