Molecule ID: 5569

IUPAC Name: 2,6-dinitro-N,N-dipropyl-4-(trifluoromethyl)aniline

Description: The molecule is a substituted aniline that is N,N-dipropylaniline substituted by a nitro groups at positions 2 and 6 and a trifluoromethyl group at position 4. It is an agrochemical used as a pre-emergence herbicide. It has a role as an environmental contaminant, a xenobiotic, a herbicide and an agrochemical. It is a C-nitro compound, a member of (trifluoromethyl)benzenes and a substituted aniline.

SMILES: CCCN(CCC)c1c([N+](=O)[O-])cc(C(F)(F)F)cc1[N+](=O)[O-]

SELFIES: [C][C][C][N][Branch1][Ring2][C][C][C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][=N][N+1][=Branch1][C][=O][O-1]

InChI: InChI=1S/C13H16F3N3O4/c1-3-5-17(6-4-2)12-10(18(20)21)7-9(13(14,15)16)8-11(12)19(22)23/h7-8H,3-6H2,1-2H3

Molecular Properties:
- Polar Surface Area: 94.9 Ų
- LogP: 5.3