General Information of the Compound
Compound ID
CP0475459
Compound Name
2,3-dimethyl-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)benzonitrile
    Show/Hide
Structure
Formula
C12H12F3NO
Molecular Weight
243.228
Canonical SMILES
Cc1c(C)c(ccc1C#N)C(C)(O)C(F)(F)F
    Show/Hide
InChI
InChI=1S/C12H12F3NO/c1-7-8(2)10(5-4-9(7)6-16)11(3,17)12(13,14)15/h4-5,17H,1-3H3
    Show/Hide
InChIKey
BJJHUSLTSXCGQZ-UHFFFAOYSA-N
Physicochemical Property
logP
2.94492
Rotatable Bonds
1
Heavy Atom Count
17
Polar Areas
44.02
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
2
Complexity
17

"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
CID: 127048380
ChEMBL ID
CHEMBL3818033
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
Protein ID: PT00894, Androgen receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000044 CV-1 Chlorocebus aethiops (Green monkey)  1
1
EC50 = 2511.89 nM
   TI
   LI
   LO
   TS