3-amino-5-(4-fluorophenyl)cyclohex-2-en-1-one

• ChemBase ID: 60766
• Molecular Formular: C12H12FNO
• Molecular Mass: 205.2281832
• Monoisotopic Mass: 205.09029223
• SMILES: C1=C(CC(CC1=O)c1ccc(cc1)F)N
• Canonical SMILES: NC1=CC(=O)CC(C1)c1ccc(cc1)F
• InChI: InChI=1S/C12H12FNO/c13-10-3-1-8(2-4-10)9-5-11(14)7-12(15)6-9/h1-4,7,9H,5-6,14H2
• InChIKey: IOCWCEJXBHOQSW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-5-(4-fluorophenyl)cyclohex-2-en-1-one
• IUPAC Traditional name: 3-amino-5-(4-fluorophenyl)cyclohex-2-en-1-one
• Synonyms: 3-Amino-5-(4-fluorophenyl)cyclohex-2-en-1-one

Database IDs

• MDL Number: MFCD13273364
• PubChem SID: 162026507
• PubChem CID: 43826590

CALCULATED PROPERTIES

• Acid pKa: 19.192787
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.418841
• LogD (pH = 7.4): 1.5830544
• Log P: 1.5856075
• Molar Refractivity: 57.9045 cm^3
• Polarizability: 21.273546 Å^3
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false