3-[(3-fluorophenyl)amino]cyclohex-2-en-1-one

• ChemBase ID: 58345
• Molecular Formular: C12H12FNO
• Molecular Mass: 205.2281832
• Monoisotopic Mass: 205.09029223
• SMILES: C1CCC(=CC1=O)Nc1cc(ccc1)F
• Canonical SMILES: O=C1CCCC(=C1)Nc1cccc(c1)F
• InChI: InChI=1S/C12H12FNO/c13-9-3-1-4-10(7-9)14-11-5-2-6-12(15)8-11/h1,3-4,7-8,14H,2,5-6H2
• InChIKey: VSYILMIYVRAESQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3-fluorophenyl)amino]cyclohex-2-en-1-one
• IUPAC Traditional name: 3-[(3-fluorophenyl)amino]cyclohex-2-en-1-one
• Synonyms: 3-[(3-Fluorophenyl)amino]cyclohex-2-en-1-one

Database IDs

• MDL Number: MFCD01109149
• PubChem SID: 162063108
• PubChem CID: 643356

CALCULATED PROPERTIES

• Acid pKa: 16.824705
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.236267
• LogD (pH = 7.4): 2.2362673
• Log P: 2.2362673
• Molar Refractivity: 59.5939 cm^3
• Polarizability: 21.276789 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false