N-[3,5-bis(trifluoromethyl)phenyl]-2-bromo-propanamide
Inhibitor information
- CovInDB Inhibitor
- CI006872
- Name
- N-[3,5-bis(trifluoromethyl)phenyl]-2-bromo-propanamide
- Molecular Formula
- C11H8BrF6NO
- Molecular Weight
- 362.9693453 g/mol
- Structure
-
- IUPAC Name
- N-[3,5-bis(trifluoromethyl)phenyl]-2-bromo-propanamide
- InChI
- InChI=1S/C11H8BrF6NO/c1-5(12)9(20)19-8-3-6(10(13,14)15)2-7(4-8)11(16,17)18/h2-5H,1H3,(H,19,20)
- InChI Key
- PCESRJVCFUAIBU-UHFFFAOYSA-N
- Canonical SMILES
- CC(Br)C(=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
-
362.9693453 g/mol
Computed by RDKit
- logP
-
3.96
Computed by ALOGPS
- logS
-
-4.47
Computed by ALOGPS
- Heavy Atom Count
-
20
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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