[3,5-bis(trifluoromethyl)phenyl] prop-2-ynoate
Inhibitor information
- CovInDB Inhibitor
- CI006863
- Name
- [3,5-bis(trifluoromethyl)phenyl] prop-2-ynoate
- Molecular Formula
- C11H4F6O2
- Molecular Weight
- 282.0115487 g/mol
- Structure
-
- IUPAC Name
- [3,5-bis(trifluoromethyl)phenyl] prop-2-ynoate
- InChI
- InChI=1S/C11H4F6O2/c1-2-9(18)19-8-4-6(10(12,13)14)3-7(5-8)11(15,16)17/h1,3-5H
- InChI Key
- GQFJPDKTAJCUAV-UHFFFAOYSA-N
- Canonical SMILES
- C#CC(=O)Oc1cc(C(F)(F)F)cc(C(F)(F)F)c1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
282.0115487 g/mol
Computed by RDKit
- logP
-
3.51
Computed by ALOGPS
- logS
-
-4.57
Computed by ALOGPS
- Heavy Atom Count
-
19
Computed by RDKit
- Ring Count
-
1
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
2
Computed by RDKit
- Hydrogen Bond Donor Count
-
0
Computed by RDKit
- Rotatable Bond Count
-
1
Computed by RDKit
- Topological Polar Surface Area
-
26.3 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
No similar compounds in the virtual screening library found for this inhibitor.
Similar Natural compounds
No similar natural compounds found for this inhibitor.