Molecule ID: 58592334

IUPAC Name: 2-N-[(1R,2S)-2,6-dimethyl-2,3-dihydro-1H-inden-1-yl]-6-[(1S)-1-fluoroethyl]-1,3,5-triazine-2,4-diamine

Description: The molecule is an 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. It has a role as a herbicide and a cellulose synthesis inhibitor.

SMILES: Cc1ccc2c(c1)[C@H](N=c1[nH]c([C@H](C)F)nc(=N)[nH]1)[C@@H](C)C2

SELFIES: [C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C@H1][Branch2][Ring1][Ring2][N][=C][NH1][C][Branch1][=Branch1][C@H1][Branch1][C][C][F][=N][C][=Branch1][C][=N][NH1][Ring1][#Branch2][C@@H1][Branch1][C][C][C][Ring2][Ring1][C]

InChI: InChI=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

Molecular Properties:
- Polar Surface Area: 76.7 Ų
- LogP: 3.2