3-[(4-fluorophenyl)amino]-5,5-dimethylcyclohex-2-en-1-one

• ChemBase ID: 58358
• Molecular Formular: C14H16FNO
• Molecular Mass: 233.2813432
• Monoisotopic Mass: 233.12159236
• SMILES: C1C(CC(=CC1=O)Nc1ccc(cc1)F)(C)C
• Canonical SMILES: O=C1C=C(CC(C1)(C)C)Nc1ccc(cc1)F
• InChI: InChI=1S/C14H16FNO/c1-14(2)8-12(7-13(17)9-14)16-11-5-3-10(15)4-6-11/h3-7,16H,8-9H2,1-2H3
• InChIKey: IPWMRCZGHYSQOD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(4-fluorophenyl)amino]-5,5-dimethylcyclohex-2-en-1-one
• IUPAC Traditional name: 3-[(4-fluorophenyl)amino]-5,5-dimethylcyclohex-2-en-1-one
• Synonyms: 3-[(4-Fluorophenyl)amino]-5,5-dimethylcyclohex-2-en-1-one

Database IDs

• MDL Number: MFCD00128471
• PubChem SID: 162063121
• PubChem CID: 600947

CALCULATED PROPERTIES

• Acid pKa: 17.577028
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.8233314
• LogD (pH = 7.4): 2.8233335
• Log P: 2.8233335
• Molar Refractivity: 68.6176 cm^3
• Polarizability: 24.951977 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