2,3,3-trichloro-N-{4-[2-chloro-5-(trifluoromethyl)phenoxy]-2-fluorophenyl}prop-2-enamide

• ChemBase ID: 95376
• Molecular Formular: C16H7Cl4F4NO2
• Molecular Mass: 463.0378928
• Monoisotopic Mass: 460.91670207
• SMILES: N(c1c(cc(cc1)Oc1cc(ccc1Cl)C(F)(F)F)F)C(=O)C(=C(Cl)Cl)Cl
• Canonical SMILES: ClC(=C(C(=O)Nc1ccc(cc1F)Oc1cc(ccc1Cl)C(F)(F)F)Cl)Cl
• InChI: InChI=1S/C16H7Cl4F4NO2/c17-9-3-1-7(16(22,23)24)5-12(9)27-8-2-4-11(10(21)6-8)25-15(26)13(18)14(19)20/h1-6H,(H,25,26)
• InChIKey: FTXNEZBCDVNPLT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3,3-trichloro-N-{4-[2-chloro-5-(trifluoromethyl)phenoxy]-2-fluorophenyl}prop-2-enamide
• IUPAC Traditional name: 2,3,3-trichloro-N-{4-[2-chloro-5-(trifluoromethyl)phenoxy]-2-fluorophenyl}prop-2-enamide
• Synonyms: N1-{4-[2-chloro-5-(trifluoromethyl)phenoxy]-2-fluorophenyl}-2,3,3-trichloroacrylamide

Database IDs

• MDL Number: MFCD00107759
• PubChem SID: 162082025
• PubChem CID: 2779665

CALCULATED PROPERTIES

• Acid pKa: 11.254511
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 6.2354116
• LogD (pH = 7.4): 6.2353544
• Log P: 6.235412
• Molar Refractivity: 107.9953 cm^3
• Polarizability: 35.88528 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false