methyl 3-[3,5-bis(trifluoromethyl)phenyl]prop-2-ynoate
Inhibitor information
- CovInDB Inhibitor
- CI006869
- Name
- methyl 3-[3,5-bis(trifluoromethyl)phenyl]prop-2-ynoate
- Molecular Formula
- C12H6F6O2
- Molecular Weight
- 296.0271988 g/mol
- Structure
-
- IUPAC Name
- methyl 3-[3,5-bis(trifluoromethyl)phenyl]prop-2-ynoate
- InChI
- InChI=1S/C12H6F6O2/c1-20-10(19)3-2-7-4-8(11(13,14)15)6-9(5-7)12(16,17)18/h4-6H,1H3
- InChI Key
- YEMFGKDMXCLAFZ-UHFFFAOYSA-N
- Canonical SMILES
- COC(=O)C#Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
296.0271988 g/mol
Computed by RDKit
- logP
-
3.38
Computed by ALOGPS
- logS
-
-4.73
Computed by ALOGPS
- Heavy Atom Count
-
20
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
-
0
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.