1-(2-amino-5-fluorophenyl)ethan-1-one

• ChemBase ID: 289789
• Molecular Formular: C8H8FNO
• Molecular Mass: 153.1536232
• Monoisotopic Mass: 153.0589921
• SMILES: CC(=O)c1c(N)ccc(F)c1
• Canonical SMILES: Fc1ccc(c(c1)C(=O)C)N
• InChI: InChI=1S/C8H8FNO/c1-5(11)7-4-6(9)2-3-8(7)10/h2-4H,10H2,1H3
• InChIKey: JCBLTXXNEXJVFT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-amino-5-fluorophenyl)ethan-1-one
• IUPAC Traditional name: 1-(2-amino-5-fluorophenyl)ethanone
• Synonyms: 1-(2-Amino-5-fluorophenyl)ethanone

Database IDs

• CAS Number: 2343-25-1
• MDL Number: MFCD09835333
• PubChem SID: 180675320
• PubChem CID: 13563532

CALCULATED PROPERTIES

• Acid pKa: 15.97348
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.4945357
• LogD (pH = 7.4): 1.4946676
• Log P: 1.4946693
• Molar Refractivity: 41.3776 cm^3
• Polarizability: 14.893939 Å^3
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%