(2Z)-2-acetamido-3-(4-fluorophenyl)prop-2-enoic acid

• ChemBase ID: 169074
• Molecular Formular: C11H10FNO3
• Molecular Mass: 223.2004032
• Monoisotopic Mass: 223.06447141
• SMILES: c1cc(ccc1F)/C=C(\NC(=O)C)/C(=O)O
• Canonical SMILES: OC(=O)/C(=C/c1ccc(cc1)F)/NC(=O)C
• InChI: InChI=1S/C11H10FNO3/c1-7(14)13-10(11(15)16)6-8-2-4-9(12)5-3-8/h2-6H,1H3,(H,13,14)(H,15,16)/b10-6-
• InChIKey: PYGHVJGHLGZANA-POHAHGRESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2Z)-2-acetamido-3-(4-fluorophenyl)prop-2-enoic acid
• IUPAC Traditional name: (2Z)-2-acetamido-3-(4-fluorophenyl)prop-2-enoic acid
• Synonyms: 2-(Acetylamino)-3-(4-fluorophenyl)-2-propenoic Acid; p-Fluoro-α-acetamidocinnamic Acid

Database IDs

• CAS Number: 111649-72-0
• PubChem SID: 162263206
• PubChem CID: 5706462

CALCULATED PROPERTIES

• Acid pKa: 3.56875
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.98369426
• LogD (pH = 7.4): -2.411895
• Log P: 0.9417962
• Molar Refractivity: 56.345 cm^3
• Polarizability: 20.839668 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Hot Chloroform
• Apperance: White Crystalline Solid
• Melting Point: 222-223°C