N-[3,5-bis(trifluoromethyl)phenyl]prop-2-enamide
Inhibitor information
- CovInDB Inhibitor
- CI005018
- Name
- N-[3,5-bis(trifluoromethyl)phenyl]prop-2-enamide
- Molecular Formula
- C11H7F6NO
- Molecular Weight
- 283.0431832 g/mol
- Structure
-
- IUPAC Name
- N-[3,5-bis(trifluoromethyl)phenyl]prop-2-enamide
- InChI
- InChI=1S/C11H7F6NO/c1-2-9(19)18-8-4-6(10(12,13)14)3-7(5-8)11(15,16)17/h2-5H,1H2,(H,18,19)
- InChI Key
- OQVKOZLZNWNAHC-UHFFFAOYSA-N
- Canonical SMILES
- C=CC(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
283.0431832 g/mol
Computed by RDKit
- logP
-
3.666
Computed by ALOGPS
- logS
-
-4.914
Computed by ALOGPS
- Heavy Atom Count
-
19
Computed by RDKit
- Ring Count
-
1
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
1
Computed by RDKit
- Hydrogen Bond Donor Count
-
1
Computed by RDKit
- Rotatable Bond Count
-
2
Computed by RDKit
- Topological Polar Surface Area
-
29.1 Å2
Computed by RDKit
3D Structure
targets
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reactivity
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