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

Details

Stereochemistry ABSOLUTE
Molecular Formula C19H27FN4O2
Molecular Weight 362.4417
Optical Activity UNSPECIFIED
Defined Stereocenters 2 / 2
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of N-(2S,3S)-3-ETHYL-3-DIDEMETHYL 5-FLUORO ADB-PINACA

SMILES

CC[C@H](C)[C@H](NC(=O)C1=NN(CCCCCF)C2=C1C=CC=C2)C(N)=O

InChI

InChIKey=BGRYUHNKCCAZCH-BBRMVZONSA-N
InChI=1S/C19H27FN4O2/c1-3-13(2)16(18(21)25)22-19(26)17-14-9-5-6-10-15(14)24(23-17)12-8-4-7-11-20/h5-6,9-10,13,16H,3-4,7-8,11-12H2,1-2H3,(H2,21,25)(H,22,26)/t13-,16-/m0/s1

HIDE SMILES / InChI

Molecular Formula C19H27FN4O2
Molecular Weight 362.4417
Charge 0
Count
MOL RATIO 1 MOL RATIO (average)
Stereochemistry ABSOLUTE
Additional Stereochemistry No
Defined Stereocenters 2 / 2
E/Z Centers 0
Optical Activity UNSPECIFIED

Approval Year

Substance Class Chemical
Record UNII
2QB22HNV5B
Record Status Validated (UNII)
Record Version