Molecule ID: 57957886

IUPAC Name: 2,2,2-trifluoroethyl N-[(2S)-3-methyl-1-[(4-methylbenzoyl)amino]butan-2-yl]carbamate

Description: The molecule is a carbamate ester that is the 2,2,2-trifluoroethyl ester of [(2S)-3-methyl-1-(4-methylbenzamido)butan-2-yl]carbamic acid. It is a novel systemic fungicide used for controlling rice blast. It has a role as an antifungal agrochemical. It is a member of benzamides, a carbamate ester, an organofluorine compound and a carbamate fungicide.

SMILES: Cc1ccc(C(=O)NC[C@@H](N=C(O)OCC(F)(F)F)C(C)C)cc1

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

InChI: InChI=1S/C16H21F3N2O3/c1-10(2)13(21-15(23)24-9-16(17,18)19)8-20-14(22)12-6-4-11(3)5-7-12/h4-7,10,13H,8-9H2,1-3H3,(H,20,22)(H,21,23)/t13-/m1/s1

Molecular Properties:
- Polar Surface Area: 67.4 Ų
- LogP: 3.8