[bis(4-fluorophenyl)methylidene]amino 2,3,3-trichloroprop-2-enoate

• ChemBase ID: 95341
• Molecular Formular: C16H8Cl3F2NO2
• Molecular Mass: 390.5960264
• Monoisotopic Mass: 388.95886798
• SMILES: N(=C(\c1ccc(cc1)F)/c1ccc(cc1)F)/OC(=O)C(=C(Cl)Cl)Cl
• Canonical SMILES: O=C(C(=C(Cl)Cl)Cl)O/N=C(/c1ccc(cc1)F)\c1ccc(cc1)F
• InChI: InChI=1S/C16H8Cl3F2NO2/c17-13(15(18)19)16(23)24-22-14(9-1-5-11(20)6-2-9)10-3-7-12(21)8-4-10/h1-8H
• InChIKey: IOZBBTFFYLLBHN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [bis(4-fluorophenyl)methylidene]amino 2,3,3-trichloroprop-2-enoate
• IUPAC Traditional name: [bis(4-fluorophenyl)methylidene]amino 2,3,3-trichloroprop-2-enoate
• Synonyms: N-[bis(4-fluorophenyl)methylene]-N-[(2,3,3-trichloroallanoyl)oxy]amine

Database IDs

• MDL Number: MFCD00117691
• PubChem SID: 162081991
• PubChem CID: 2779605

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 6.0032787
• LogD (pH = 7.4): 6.0032825
• Log P: 6.0032825
• Molar Refractivity: 99.8781 cm^3
• Polarizability: 33.647026 Å^3
• Polar Surface Area: 38.66 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false