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

Details

Stereochemistry ACHIRAL
Molecular Formula C8H4F3N
Molecular Weight 171.1193
Optical Activity NONE
Defined Stereocenters 0 / 0
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of 4-(Trifluoromethyl)benzonitrile

SMILES

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

InChI

InChIKey=DRNJIKRLQJRKMM-UHFFFAOYSA-N
InChI=1S/C8H4F3N/c9-8(10,11)7-3-1-6(5-12)2-4-7/h1-4H

HIDE SMILES / InChI

Molecular Formula C8H4F3N
Molecular Weight 171.1193
Charge 0
Count
Stereochemistry ACHIRAL
Additional Stereochemistry No
Defined Stereocenters 0 / 0
E/Z Centers 0
Optical Activity NONE

Approval Year

Substance Class Chemical
Created
by admin
on Tue Apr 01 19:17:45 GMT 2025
Edited
by admin
on Tue Apr 01 19:17:45 GMT 2025
Record UNII
XZK6HN6CLT
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
NSC-88340
Preferred Name English
4-(Trifluoromethyl)benzonitrile
Systematic Name English
alpha,alpha,alpha-Trifluoro-4-toluonitrile
Systematic Name English
p-(Trifluoromethyl)benzonitrile
Systematic Name English
Benzonitrile, p-(trifluoromethyl)-
Systematic Name English
Benzonitrile, 4-(trifluoromethyl)-
Systematic Name English
Code System Code Type Description
FDA UNII
XZK6HN6CLT
Created by admin on Tue Apr 01 19:17:45 GMT 2025 , Edited by admin on Tue Apr 01 19:17:45 GMT 2025
PRIMARY
EPA CompTox
DTXSID5060015
Created by admin on Tue Apr 01 19:17:45 GMT 2025 , Edited by admin on Tue Apr 01 19:17:45 GMT 2025
PRIMARY
CAS
455-18-5
Created by admin on Tue Apr 01 19:17:45 GMT 2025 , Edited by admin on Tue Apr 01 19:17:45 GMT 2025
PRIMARY
PUBCHEM
67995
Created by admin on Tue Apr 01 19:17:45 GMT 2025 , Edited by admin on Tue Apr 01 19:17:45 GMT 2025
PRIMARY
NSC
88340
Created by admin on Tue Apr 01 19:17:45 GMT 2025 , Edited by admin on Tue Apr 01 19:17:45 GMT 2025
PRIMARY
ECHA (EC/EINECS)
207-239-1
Created by admin on Tue Apr 01 19:17:45 GMT 2025 , Edited by admin on Tue Apr 01 19:17:45 GMT 2025
PRIMARY