2-Chloro-2',4'-difluoroacetophenone
Inhibitor information
- CovInDB Inhibitor
- CI000123
- Name
- 2-Chloro-2',4'-difluoroacetophenone
- Molecular Formula
- C8H5ClF2O
- Molecular Weight
- 190.57 g/mol
- Structure
-
- IUPAC Name
- 2-chloro-1-(2,4-difluorophenyl)ethanone
- InChI
- InChI=1S/C8H5ClF2O/c9-4-8(12)6-2-1-5(10)3-7(6)11/h1-3H,4H2
- InChI Key
- UENGBOCGGKLVJJ-UHFFFAOYSA-N
- Canonical SMILES
- O=C(CCl)c1ccc(F)cc1F
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
190.57 g/mol
Computed by RDKit
- logP
-
2.22
Computed by ALOGPS
- logS
-
-2.93
Computed by ALOGPS
- Heavy Atom Count
-
12
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 |
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