General Information of the Compound
Compound ID
CP0449402
Compound Name
1,3-difluoro-5-[(Z)-2-(4-fluorophenyl)ethenyl]benzene
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Structure
Formula
C14H9F3
Molecular Weight
234.22
Canonical SMILES
Fc1ccc(\C=C/c2cc(F)cc(F)c2)cc1
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InChI
InChI=1S/C14H9F3/c15-12-5-3-10(4-6-12)1-2-11-7-13(16)9-14(17)8-11/h1-9H/b2-1-
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InChIKey
AISCLLWJTMIDPD-UPHRSURJSA-N
Physicochemical Property
logP
4.2743
Rotatable Bonds
2
Heavy Atom Count
17
Polar Areas
0
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
0
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: 11310856
SID: 16399786
ChEMBL ID
CHEMBL178917
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: PT00886, Estrogen receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000083 MCF-7 Homo sapiens (Human)  1
1
Ki > 100000 nM
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   TS