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Details

Stereochemistry RACEMIC
Molecular Formula C17H15F3N2O6
Molecular Weight 400.306
Optical Activity ( + / - )
Defined Stereocenters 0 / 1
E/Z Centers 1
Charge 0

SHOW SMILES / InChI
Structure of .BETA.-ALANINE, N-(2-(2-NITRO-4-(TRIFLUOROMETHYL)BENZOYL)-3-OXOCYCLOHEXYLIDENE)-

SMILES

OC(=O)CC\N=C1/CCCC(=O)C1C(=O)C2=CC=C(C=C2[N+]([O-])=O)C(F)(F)F

InChI

InChIKey=IXHOACFOZWTQSS-SRZZPIQSSA-N
InChI=1S/C17H15F3N2O6/c18-17(19,20)9-4-5-10(12(8-9)22(27)28)16(26)15-11(2-1-3-13(15)23)21-7-6-14(24)25/h4-5,8,15H,1-3,6-7H2,(H,24,25)/b21-11+

HIDE SMILES / InChI

Approval Year

Name Type Language
.BETA.-ALANINE, N-(2-(2-NITRO-4-(TRIFLUOROMETHYL)BENZOYL)-3-OXOCYCLOHEXYLIDENE)-
Systematic Name English
.BETA.-ALANINE-NTBC
Common Name English
Code System Code Type Description
FDA UNII
S56E9E2R85
Created by admin on Sat Dec 16 07:55:38 GMT 2023 , Edited by admin on Sat Dec 16 07:55:38 GMT 2023
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CAS
1224048-27-4
Created by admin on Sat Dec 16 07:55:38 GMT 2023 , Edited by admin on Sat Dec 16 07:55:38 GMT 2023
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