U.S. Department of Health & Human Services Divider Arrow National Institutes of Health Divider Arrow NCATS

Details

Stereochemistry ACHIRAL
Molecular Formula C9H3F3N2S
Molecular Weight 228.194
Optical Activity NONE
Defined Stereocenters 0 / 0
E/Z Centers 1
Charge 0

SHOW SMILES / InChI
Structure of 4-ISOTHIOCYANATO-2-(TRIFLUOROMETHYL)BENZONITRILE

SMILES

FC(F)(F)C1=C(C=CC(=C1)N=C=S)C#N

InChI

InChIKey=TYXKOMAQTWRDCR-UHFFFAOYSA-N
InChI=1S/C9H3F3N2S/c10-9(11,12)8-3-7(14-5-15)2-1-6(8)4-13/h1-3H

HIDE SMILES / InChI

Molecular Formula C9H3F3N2S
Molecular Weight 228.194
Charge 0
Count
Stereochemistry ACHIRAL
Additional Stereochemistry No
Defined Stereocenters 0 / 0
E/Z Centers 1
Optical Activity NONE

Approval Year

Substance Class Chemical
Created
by admin
on Fri Jul 07 00:00:47 UTC 2023
Edited
by admin
on Fri Jul 07 00:00:47 UTC 2023
Record UNII
HP6388MX6K
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
4-ISOTHIOCYANATO-2-(TRIFLUOROMETHYL)BENZONITRILE
Systematic Name English
ENZALUTAMIDE IMPURITY 2
Common Name English
BENZONITRILE, 4-ISOTHIOCYANATO-2-(TRIFLUOROMETHYL)-
Systematic Name English
Code System Code Type Description
EPA CompTox
DTXSID80932097
Created by admin on Fri Jul 07 00:00:47 UTC 2023 , Edited by admin on Fri Jul 07 00:00:47 UTC 2023
PRIMARY
PUBCHEM
11615540
Created by admin on Fri Jul 07 00:00:47 UTC 2023 , Edited by admin on Fri Jul 07 00:00:47 UTC 2023
PRIMARY
CAS
143782-23-4
Created by admin on Fri Jul 07 00:00:47 UTC 2023 , Edited by admin on Fri Jul 07 00:00:47 UTC 2023
PRIMARY
FDA UNII
HP6388MX6K
Created by admin on Fri Jul 07 00:00:47 UTC 2023 , Edited by admin on Fri Jul 07 00:00:47 UTC 2023
PRIMARY
Related Record Type Details
PARENT -> IMPURITY