Molecule ID: 70936336

IUPAC Name: 2-(4-tert-butylphenyl)-3-oxo-3-[2-(trifluoromethyl)phenyl]propanenitrile

Description: The molecule is a beta-ketonitrile resulting from the hydrolysis and decarboxylation of the proherbicide cyflumetofen. It has a role as an acaricide and a mitochondrial respiratory-chain inhibitor. It is a member of (trifluoromethyl)benzenes, an aromatic ketone and a beta-ketonitrile.

SMILES: CC(C)(C)c1ccc(C(C#N)C(=O)c2ccccc2C(F)(F)F)cc1

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

InChI: InChI=1S/C20H18F3NO/c1-19(2,3)14-10-8-13(9-11-14)16(12-24)18(25)15-6-4-5-7-17(15)20(21,22)23/h4-11,16H,1-3H3

Molecular Properties:
- Polar Surface Area: 40.9 Ų
- LogP: 5.7