3,5-bis(trifluoromethyl)benzaldehyde
Inhibitor information
- CovInDB Inhibitor
- CI006875
- Name
- 3,5-bis(trifluoromethyl)benzaldehyde
- Molecular Formula
- C9H4F6O
- Molecular Weight
- 242.0166341 g/mol
- Structure
-
- IUPAC Name
- 3,5-bis(trifluoromethyl)benzaldehyde
- InChI
- InChI=1S/C9H4F6O/c10-8(11,12)6-1-5(4-16)2-7(3-6)9(13,14)15/h1-4H
- InChI Key
- LDWLIXZSDPXYDR-UHFFFAOYSA-N
- Canonical SMILES
- O=Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
242.0166341 g/mol
Computed by RDKit
- logP
-
3.29
Computed by ALOGPS
- logS
-
-3.36
Computed by ALOGPS
- Heavy Atom Count
-
16
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
-
1
Computed by RDKit
- Topological Polar Surface Area
-
17.07 Å2
Computed by RDKit
3D Structure
targets
| Name | ID | Warhead | Reaction Mechanism | Target Site | Activity Type | Relation | Value | Unit | Experiment Method | Assay | Reference |
|---|
reactivity
| Activity Type | Relation | Value | Unit | Assay | Reference |
|---|