Molecule ID: 33565

IUPAC Name: N-[2,2,2-trichloro-1-[4-(2,2,2-trichloro-1-formamidoethyl)piperazin-1-yl]ethyl]formamide

Description: The molecule is a member of the class of N-alkylpiperazines in which the two amino groups of piperazine are replaced by 1-formamido-2,2,2-trichloroethyl groups. A fungicide active against a range of diseases including powdery mildew, scab and rust. It has a role as an EC 1.14.13.70 (sterol 14alpha-demethylase) inhibitor, an allergen and an antifungal agrochemical. It is a N-alkylpiperazine, a member of formamides, an organochlorine compound and an amide fungicide.

SMILES: OC=NC(N1CCN(C(N=CO)C(Cl)(Cl)Cl)CC1)C(Cl)(Cl)Cl

SELFIES: [O][C][=N][C][Branch2][Ring1][=Branch2][N][C][C][N][Branch1][#C][C][Branch1][Ring2][N][=C][O][C][Branch1][C][Cl][Branch1][C][Cl][Cl][C][C][Ring1][=C][C][Branch1][C][Cl][Branch1][C][Cl][Cl]

InChI: InChI=1S/C10H14Cl6N4O2/c11-9(12,13)7(17-5-21)19-1-2-20(4-3-19)8(18-6-22)10(14,15)16/h5-8H,1-4H2,(H,17,21)(H,18,22)

Molecular Properties:
- Polar Surface Area: 64.7 Ų
- LogP: 2.8