2,3,3-trichloro-N-[3-(trichloroprop-2-enamido)-5-(trifluoromethyl)phenyl]prop-2-enamide

• ChemBase ID: 95654
• Molecular Formular: C13H5Cl6F3N2O2
• Molecular Mass: 490.9042096
• Monoisotopic Mass: 487.84342815
• SMILES: N(c1cc(cc(c1)NC(=O)C(=C(Cl)Cl)Cl)C(F)(F)F)C(=O)C(=C(Cl)Cl)Cl
• Canonical SMILES: ClC(=C(C(=O)Nc1cc(NC(=O)C(=C(Cl)Cl)Cl)cc(c1)C(F)(F)F)Cl)Cl
• InChI: InChI=1S/C13H5Cl6F3N2O2/c14-7(9(16)17)11(25)23-5-1-4(13(20,21)22)2-6(3-5)24-12(26)8(15)10(18)19/h1-3H,(H,23,25)(H,24,26)
• InChIKey: JCIPWXZEFKHWKS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3,3-trichloro-N-[3-(trichloroprop-2-enamido)-5-(trifluoromethyl)phenyl]prop-2-enamide
• IUPAC Traditional name: 2,3,3-trichloro-N-[3-(trichloroprop-2-enamido)-5-(trifluoromethyl)phenyl]prop-2-enamide
• Synonyms: N1-[3-[(2,3,3-trichloroacryloyl)amino]-5-(trifluoromethyl)phenyl]-2,3,3-trichloroacrylamide

Database IDs

• MDL Number: MFCD00121165
• PubChem SID: 162082303
• PubChem CID: 2780187

CALCULATED PROPERTIES

• Acid pKa: 12.116743
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 5.1256623
• LogD (pH = 7.4): 5.1256547
• Log P: 5.1256623
• Molar Refractivity: 121.4349 cm^3
• Polarizability: 36.302433 Å^3
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false