4-(Trifluoromethyl)phenacyl bromide
Inhibitor information
- CovInDB Inhibitor
- CI000095
- Name
- 4-(Trifluoromethyl)phenacyl bromide
- Molecular Formula
- C9H6BrF3O
- Molecular Weight
- 267.04 g/mol
- Structure
-
- IUPAC Name
- 2-bromo-1-[4-(trifluoromethyl)phenyl]ethanone
- InChI
- InChI=1S/C9H6BrF3O/c10-5-8(14)6-1-3-7(4-2-6)9(11,12)13/h1-4H,5H2
- InChI Key
- HEMROKPXTCOASZ-UHFFFAOYSA-N
- Canonical SMILES
- O=C(CBr)c1ccc(C(F)(F)F)cc1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
267.04 g/mol
Computed by RDKit
- logP
-
3.12
Computed by ALOGPS
- logS
-
-3.84
Computed by ALOGPS
- Heavy Atom Count
-
14
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
Similar Natural compounds
No similar natural compounds found for this inhibitor.