2,3,3-trichloro-N-(3-hydroxyphenyl)prop-2-enamide

• ChemBase ID: 80996
• Molecular Formular: C9H6Cl3NO2
• Molecular Mass: 266.50844
• Monoisotopic Mass: 264.94641148
• SMILES: N(c1cc(ccc1)O)C(=O)C(=C(Cl)Cl)Cl
• Canonical SMILES: Oc1cccc(c1)NC(=O)C(=C(Cl)Cl)Cl
• InChI: InChI=1S/C9H6Cl3NO2/c10-7(8(11)12)9(15)13-5-2-1-3-6(14)4-5/h1-4,14H,(H,13,15)
• InChIKey: FNLRNQYTGCYXCM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3,3-trichloro-N-(3-hydroxyphenyl)prop-2-enamide
• IUPAC Traditional name: 2,3,3-trichloro-N-(3-hydroxyphenyl)prop-2-enamide
• Synonyms: N1-(3-hydroxyphenyl)-2,3,3-trichloroacrylamide

Database IDs

• MDL Number: MFCD00119713
• PubChem SID: 162068115
• PubChem CID: 334426

CALCULATED PROPERTIES

• Acid pKa: 9.226356
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.8068836
• LogD (pH = 7.4): 2.800574
• Log P: 2.8069646
• Molar Refractivity: 72.7405 cm^3
• Polarizability: 23.134047 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true