(1,1,1-trifluoro-3-phenylpropan-2-ylidene)amino 2,3,3-trichloroprop-2-enoate

• ChemBase ID: 96460
• Molecular Formular: C12H7Cl3F3NO2
• Molecular Mass: 360.5436896
• Monoisotopic Mass: 358.94944617
• SMILES: N(=C(\C(F)(F)F)/Cc1ccccc1)\OC(=O)C(=C(Cl)Cl)Cl
• Canonical SMILES: O=C(C(=C(Cl)Cl)Cl)O/N=C(\C(F)(F)F)/Cc1ccccc1
• InChI: InChI=1S/C12H7Cl3F3NO2/c13-9(10(14)15)11(20)21-19-8(12(16,17)18)6-7-4-2-1-3-5-7/h1-5H,6H2
• InChIKey: ULIRDFNSLLXOIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1,1,1-trifluoro-3-phenylpropan-2-ylidene)amino 2,3,3-trichloroprop-2-enoate
• IUPAC Traditional name: (1,1,1-trifluoro-3-phenylpropan-2-ylidene)amino 2,3,3-trichloroprop-2-enoate
• Synonyms: 1-(3,3,3-trifluoro-2-{[(2,3,3-trichloroallanoyl)oxy]imino}propyl)benzene

Database IDs

• MDL Number: MFCD00180550
• PubChem SID: 162083109
• PubChem CID: 5920146

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.358228
• LogD (pH = 7.4): 5.358228
• Log P: 5.358228
• Molar Refractivity: 84.7387 cm^3
• Polarizability: 27.878 Å^3
• Polar Surface Area: 38.66 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false