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

Inhibitor information

CovInDB Inhibitor
CI003055
Name
2,2-dibromo-1-[4-(trifluoromethyl)phenyl]ethanone
Molecular Formula
C9H5Br2F3O
Molecular Weight
343.87 g/mol
Structure
2D structure
  Warhead   Similar Compounds
IUPAC Name
2,2-dibromo-1-[4-(trifluoromethyl)phenyl]ethanone
InChI
InChI=1S/C9H5Br2F3O/c10-8(11)7(15)5-1-3-6(4-2-5)9(12,13)14/h1-4,8H
InChI Key
KSPCEKVTGIDBCA-UHFFFAOYSA-N
Canonical SMILES
O=C(c1ccc(C(F)(F)F)cc1)C(Br)Br
Cocrystal structures
No cocrystal structures found for this inhibitor.


Calculated Properties

Molecular Weight

343.87 g/mol

Computed by RDKit

logP

3.73

Computed by ALOGPS

logS

-4.41

Computed by ALOGPS

Heavy Atom Count

15

Computed by RDKit

Ring Count

1

Computed by RDKit

Hydrogen Bond Acceptor Count

1

Computed by RDKit

Hydrogen Bond Donor Count

0

Computed by RDKit

Rotatable Bond Count

2

Computed by RDKit

Topological Polar Surface Area

17.07 Å2

Computed by RDKit



3D Structure

  Show Warhead


targets

Name ID Warhead Reaction Mechanism Target Site Activity Type Relation Value Unit Experiment Method Assay Reference


Similar compounds in Virtual Screening library

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ZC723542

Similarity Score: 0.55

ZC768296

Similarity Score: 0.52

ZC1087345

Similarity Score: 0.52



Similar Natural compounds

No similar natural compounds found for this inhibitor.