General Information of the Compound
| Compound ID |
CP0447525
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)-2-(trifluoromethyl)benzonitrile
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C12H9F6NO
|
||||||||||||||||||
| Molecular Weight |
297.198
|
||||||||||||||||||
| Canonical SMILES |
CCC(O)(c1ccc(C#N)c(c1)C(F)(F)F)C(F)(F)F
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C12H9F6NO/c1-2-10(20,12(16,17)18)8-4-3-7(6-19)9(5-8)11(13,14)15/h3-5,20H,2H2,1H3
Show/Hide
|
||||||||||||||||||
| InChIKey |
VAVXNTLZPNGTDJ-UHFFFAOYSA-N
|
||||||||||||||||||
| Physicochemical Property |
"RO5" indicates the cutoff set by lipinski's rule of five: (1) Molecular weight less than 500 Dalton; (2) xlogp less than 5; (3) No more than 5 hbonddonor (Hydrogen Bond Donor Count); (4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count); (5) No more than 10 rotbonds (Rotatable Bond Count). Show/Hide
|
||||||||||||||||||
| Click to Show/Hide the External Link(s) of This Compound | |||||||||||||||||||
| PubChem ID | |||||||||||||||||||
| ChEMBL ID | |||||||||||||||||||
Map of Molecular Bioactivity Related to the Compound
|
Map of Molecular Bioactivity Related to the Compound Compound Cell Line Protein Bioactivity Value: <= 0.1 μM > 0.1 μM and <= 10 μM > 10 μM Imprecise Activity |
|
|---|
Table of Molecular Bioactivities Related to the Compound