(E)-3-[3,5-bis(trifluoromethyl)phenyl]prop-2-enenitrile
Inhibitor information
- CovInDB Inhibitor
- CI006868
- Name
- (E)-3-[3,5-bis(trifluoromethyl)phenyl]prop-2-enenitrile
- Molecular Formula
- C11H5F6N
- Molecular Weight
- 265.0326185 g/mol
- Structure
-
- IUPAC Name
- (E)-3-[3,5-bis(trifluoromethyl)phenyl]prop-2-enenitrile
- InChI
- InChI=1S/C11H5F6N/c12-10(13,14)8-4-7(2-1-3-18)5-9(6-8)11(15,16)17/h1-2,4-6H/b2-1+
- InChI Key
- XZINYAZSRZTYPY-OWOJBTEDSA-N
- Canonical SMILES
- N#C/C=C/c1cc(C(F)(F)F)cc(C(F)(F)F)c1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
265.0326185 g/mol
Computed by RDKit
- logP
-
3.88
Computed by ALOGPS
- logS
-
-4.25
Computed by ALOGPS
- Heavy Atom Count
-
18
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
-
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
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Similar compounds in Virtual Screening library
Similar Natural compounds
No similar natural compounds found for this inhibitor.