[1-(2-FLUORO-6-METHOXY-PHENYL)-BUT-3-ENYL]-(3-FLUOROPHENYL)-AMINE

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Molecule Category Free-form
Source Gaulton A, Kale N, van Westen GJ, Bellis LJ, Bento AP, Davies M, Hersey A, Papadatos G, Forster M, Wege P, Overington JP. A large-scale crop protection bioassay data set. Sci Data. 2015 Jul 7;2:150032. Read more ...

Structure

InChI Key KKARUJGSKLUKRZ-UHFFFAOYSA-N
Smiles COc1ccc(F)c(c1)C(CC=C)Nc2cccc(F)c2
InChI
InChI=1S/C17H17F2NO/c1-3-5-17(20-13-7-4-6-12(18)10-13)15-11-14(21-2)8-9-16(15)19/h3-4,6-11,17,20H,1,5H2,2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C17H17F2NO
Molecular Weight 289.32
AlogP 4.58
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 6.0
Polar Surface Area 21.26
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 21.0

Cross References

Resources Reference
ChEMBL CHEMBL2237773
PubChem 76319053
CONTENTS