3,5-bis(trifluoromethyl)benzonitrile
Inhibitor information
- CovInDB Inhibitor
- CI006870
- Name
- 3,5-bis(trifluoromethyl)benzonitrile
- Molecular Formula
- C9H3F6N
- Molecular Weight
- 239.0169684 g/mol
- Structure
-
- IUPAC Name
- 3,5-bis(trifluoromethyl)benzonitrile
- InChI
- InChI=1S/C9H3F6N/c10-8(11,12)6-1-5(4-16)2-7(3-6)9(13,14)15/h1-3H
- InChI Key
- CZKHHAOIHXHOSR-UHFFFAOYSA-N
- Canonical SMILES
- N#Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
239.0169684 g/mol
Computed by RDKit
- logP
-
3.42
Computed by ALOGPS
- logS
-
-3.82
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
-
0
Computed by RDKit
- Topological Polar Surface Area
-
23.79 Å2
Computed by RDKit
3D Structure
targets
| Name | ID | Warhead | Reaction Mechanism | Target Site | Activity Type | Relation | Value | Unit | Experiment Method | Assay | Reference |
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reactivity
| Activity Type | Relation | Value | Unit | Assay | Reference |
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Similar compounds in Virtual Screening library
Similar Natural compounds
No similar natural compounds found for this inhibitor.