General Information of the Compound
Compound ID
CP0435652
Compound Name
2-(2,4,6-trifluorophenyl)benzaldehyde
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Structure
Formula
C13H7F3O
Molecular Weight
236.192
Canonical SMILES
Fc1cc(F)c(c(F)c1)-c1ccccc1C=O
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InChI
InChI=1S/C13H7F3O/c14-9-5-11(15)13(12(16)6-9)10-4-2-1-3-8(10)7-17/h1-7H
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InChIKey
NBKGRVWHEKWIHY-UHFFFAOYSA-N
Physicochemical Property
logP
3.5834
Rotatable Bonds
2
Heavy Atom Count
17
Polar Areas
17.07
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
1
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).

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PubChem ID
CID: 54910495
ChEMBL ID
CHEMBL2315983
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: PT03285, Sodium- and chloride-dependent GABA transporter 1
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
IC50 = 10000 nM
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