N-[3,5-bis(trifluoromethyl)phenyl]-3-bromo-2-methyl-propanamide
Inhibitor information
- CovInDB Inhibitor
- CI006873
- Name
- N-[3,5-bis(trifluoromethyl)phenyl]-3-bromo-2-methyl-propanamide
- Molecular Formula
- C12H10BrF6NO
- Molecular Weight
- 376.9849954 g/mol
- Structure
-
- IUPAC Name
- N-[3,5-bis(trifluoromethyl)phenyl]-3-bromo-2-methyl-propanamide
- InChI
- InChI=1S/C12H10BrF6NO/c1-6(5-13)10(21)20-9-3-7(11(14,15)16)2-8(4-9)12(17,18)19/h2-4,6H,5H2,1H3,(H,20,21)
- InChI Key
- JAGGFYWTBPBXSC-UHFFFAOYSA-N
- Canonical SMILES
- CC(CBr)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
-
376.9849954 g/mol
Computed by RDKit
- logP
-
4.14
Computed by ALOGPS
- logS
-
-4.51
Computed by ALOGPS
- Heavy Atom Count
-
21
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
-
3
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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