3-[(4-bromo-2-fluorophenyl)amino]cyclohex-2-en-1-one

• ChemBase ID: 58353
• Molecular Formular: C12H11BrFNO
• Molecular Mass: 284.1242432
• Monoisotopic Mass: 283.0008042
• SMILES: C1CCC(=CC1=O)Nc1c(cc(cc1)Br)F
• Canonical SMILES: O=C1CCCC(=C1)Nc1ccc(cc1F)Br
• InChI: InChI=1S/C12H11BrFNO/c13-8-4-5-12(11(14)6-8)15-9-2-1-3-10(16)7-9/h4-7,15H,1-3H2
• InChIKey: CBRHBBGDXLBNCE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(4-bromo-2-fluorophenyl)amino]cyclohex-2-en-1-one
• IUPAC Traditional name: 3-[(4-bromo-2-fluorophenyl)amino]cyclohex-2-en-1-one
• Synonyms: 3-[(4-Bromo-2-fluorophenyl)amino]-cyclohex-2-en-1-one

Database IDs

• MDL Number: MFCD15146475
• PubChem SID: 162063116
• PubChem CID: 45032996

CALCULATED PROPERTIES

• Acid pKa: 14.815611
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.00502
• LogD (pH = 7.4): 3.00502
• Log P: 3.00502
• Molar Refractivity: 67.2167 cm^3
• Polarizability: 24.1624 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