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CHEBI:133239 - N-[(1R,2S)-2,6-dimethyindan-1-yl]-6-[(1S)-1-fluoroethyl]-1,3,5-triazine-2,4-diamine

ChEBI IDCHEBI:133239
ChEBI NameN-[(1R,2S)-2,6-dimethyindan-1-yl]-6-[(1S)-1-fluoroethyl]-1,3,5-triazine-2,4-diamine
Stars
ASCII NameN-[(1R,2S)-2,6-dimethyindan-1-yl]-6-[(1S)-1-fluoroethyl]-1,3,5-triazine-2,4-diamine
DefinitionAn N-(2,6-dimethylindan-1-yl)-6-(1-fluoroethyl)-1,3,5-triazine-2,4-diamine in which the indane moiety has 1R,2S configuration and the fluoroethyl substituent has S configuration. A cellulose biosynthesis inhibitor, it is the minor component of the herbicide indaziflam.
Last Modified31 October 2016
SubmitterGareth Owen
DownloadsMolfile
FormulaC16H20FN5
Net Charge0
Average Mass301.369
Monoisotopic Mass301.17027
SMILES[H][C@]1(Nc2nc(N)nc([C@H](C)F)n2)c2cc(C)ccc2C[C@@H]1C
InChIInChI=1S/C16H20FN5/c1-8-4-5-11-7-9(2)13(12(11)6-8)19-16-21-14(10(3)17)20-15(18)22-16/h4-6,9-10,13H,7H2,1-3H3,(H3,18,19,20,21,22)/t9-,10-,13+/m0/s1
InChIKeyYFONKFDEZLYQDH-OUJBWJOFSA-N
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
Biological Role:
cellulose synthesis inhibitor  An pathway inhibitor that inhibits the synthesis of cellulose.
Application:
herbicide  A substance used to destroy plant pests.
ChEBI Ontology
Outgoing Relation(s)
N-[(1R,2S)-2,6-dimethyindan-1-yl]-6-[(1S)-1-fluoroethyl]-1,3,5-triazine-2,4-diamine (CHEBI:133239) has role cellulose synthesis inhibitor (CHEBI:63958)
N-[(1R,2S)-2,6-dimethyindan-1-yl]-6-[(1S)-1-fluoroethyl]-1,3,5-triazine-2,4-diamine (CHEBI:133239) has role herbicide (CHEBI:24527)
N-[(1R,2S)-2,6-dimethyindan-1-yl]-6-[(1S)-1-fluoroethyl]-1,3,5-triazine-2,4-diamine (CHEBI:133239) is a N-(2,6-dimethylindan-1-yl)-6-(1-fluoroethyl)-1,3,5-triazine-2,4-diamine (CHEBI:133240)
Incoming Relation(s)
indaziflam (CHEBI:133237) has part N-[(1R,2S)-2,6-dimethyindan-1-yl]-6-[(1S)-1-fluoroethyl]-1,3,5-triazine-2,4-diamine (CHEBI:133239)
IUPAC Name 
N-[(1R,2S)-2,6-dimethyl-2,3-dihydro-1H-inden-1-yl]-6-[(1S)-1-fluoroethyl]-1,3,5-triazine-2,4-diamine
Synonym  Source
indaziflam (minor isomer)ChEBI
Registry NumbersSources
Reaxys:12024777Reaxys
CAS:730979-32-5ChEBI