N2-TERT-BUTYL-3-IODO-N1-[3-(TRIFLUOROMETHYL)PHENYL]-1,2-BENZENEDICARBOXAMIDE

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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 HJSPHPDRDGNQSB-UHFFFAOYSA-N
Smiles CC(C)(C)NC(=O)c1c(I)cccc1C(=O)Nc2cccc(c2)C(F)(F)F
InChI
InChI=1S/C19H18F3IN2O2/c1-18(2,3)25-17(27)15-13(8-5-9-14(15)23)16(26)24-12-7-4-6-11(10-12)19(20,21)22/h4-10H,1-3H3,(H,24,26)(H,25,27)

Physicochemical Descriptors

Property Name Value
Molecular Formula C19H18F3IN2O2
Molecular Weight 490.26
AlogP 4.27
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 5.0
Polar Surface Area 58.2
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 27.0

Cross References

Resources Reference
ChEMBL CHEMBL2229625
PubChem 49788202
CONTENTS