2,3,3-trichloro-N-{6-[3-(trifluoromethyl)phenoxy]pyridin-3-yl}prop-2-enamide

• ChemBase ID: 95364
• Molecular Formular: C15H8Cl3F3N2O2
• Molecular Mass: 411.5904296
• Monoisotopic Mass: 409.96034521
• SMILES: N(c1ccc(nc1)Oc1cccc(c1)C(F)(F)F)C(=O)C(=C(Cl)Cl)Cl
• Canonical SMILES: ClC(=C(C(=O)Nc1ccc(nc1)Oc1cccc(c1)C(F)(F)F)Cl)Cl
• InChI: InChI=1S/C15H8Cl3F3N2O2/c16-12(13(17)18)14(24)23-9-4-5-11(22-7-9)25-10-3-1-2-8(6-10)15(19,20)21/h1-7H,(H,23,24)
• InChIKey: AZYBEZXWVNRLEX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3,3-trichloro-N-{6-[3-(trifluoromethyl)phenoxy]pyridin-3-yl}prop-2-enamide
• IUPAC Traditional name: 2,3,3-trichloro-N-{6-[3-(trifluoromethyl)phenoxy]pyridin-3-yl}prop-2-enamide
• Synonyms: N1-{6-[3-(trifluoromethyl)phenoxy]-3-pyridyl}-2,3,3-trichloroacrylamide

Database IDs

• MDL Number: MFCD00107488
• PubChem SID: 162082013
• PubChem CID: 2779644

CALCULATED PROPERTIES

• Acid pKa: 11.925905
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.8654356
• LogD (pH = 7.4): 4.865438
• Log P: 4.865451
• Molar Refractivity: 101.1307 cm^3
• Polarizability: 33.219673 Å^3
• Polar Surface Area: 51.22 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true