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

Details

Stereochemistry ABSOLUTE
Molecular Formula C14H11ClF3NO2
Molecular Weight 317.691
Optical Activity UNSPECIFIED
Defined Stereocenters 1 / 1
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of 6-CHLORO-4-(PENT-1-YNYL)-4-(TRIFLUOROMETHYL)-2H-3,1-BENZOXAZIN-2-ONE, (S)-

SMILES

CCCC#C[C@@]1(OC(=O)NC2=CC=C(Cl)C=C12)C(F)(F)F

InChI

InChIKey=RNMIPUHUAVCLHQ-ZDUSSCGKSA-N
InChI=1S/C14H11ClF3NO2/c1-2-3-4-7-13(14(16,17)18)10-8-9(15)5-6-11(10)19-12(20)21-13/h5-6,8H,2-3H2,1H3,(H,19,20)/t13-/m0/s1

HIDE SMILES / InChI

Molecular Formula C14H11ClF3NO2
Molecular Weight 317.691
Charge 0
Count
Stereochemistry ABSOLUTE
Additional Stereochemistry
Defined Stereocenters 1 / 1
E/Z Centers 0
Optical Activity UNSPECIFIED

Approval Year

Substance Class Chemical
Created
by admin
on Tue Oct 22 18:45:45 UTC 2019
Edited
by admin
on Tue Oct 22 18:45:45 UTC 2019
Record UNII
KY62G8V4N0
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
6-CHLORO-4-(PENT-1-YNYL)-4-(TRIFLUOROMETHYL)-2H-3,1-BENZOXAZIN-2-ONE, (S)-
Systematic Name English
(S)-6-CHLORO-4-(PENT-1-YNYL)-4-(TRIFLUOROMETHYL)-2H-3,1-BENZOXAZIN-2-ONE
Systematic Name English
SP-234
Code English
EFAVIRENZ PENT-1-YNE
Common Name English
EFAVIRENZ PENTYNE ANALOG [USP]
Common Name English
EFAVIRENZ IMPURITY, EFAVIRENZ PENTYNE ANALOG-
Common Name English
EFAVIRENZ IMPURITY C
Common Name English
Code System Code Type Description
CAS
205755-86-8
Created by admin on Tue Oct 22 18:45:45 UTC 2019 , Edited by admin on Tue Oct 22 18:45:45 UTC 2019
NON-SPECIFIC STEREOCHEMISTRY
PUBCHEM
71587631
Created by admin on Tue Oct 22 18:45:45 UTC 2019 , Edited by admin on Tue Oct 22 18:45:45 UTC 2019
PRIMARY
Related Record Type Details
PARENT -> IMPURITY