1-(4-amino-3,5-difluorophenyl)ethan-1-one

• ChemBase ID: 243874
• Molecular Formular: C8H7F2NO
• Molecular Mass: 171.1440864
• Monoisotopic Mass: 171.04957029
• SMILES: c1(c(cc(cc1F)C(=O)C)F)N
• Canonical SMILES: CC(=O)c1cc(F)c(c(c1)F)N
• InChI: InChI=1S/C8H7F2NO/c1-4(12)5-2-6(9)8(11)7(10)3-5/h2-3H,11H2,1H3
• InChIKey: MLPXEMBDRBECQR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-amino-3,5-difluorophenyl)ethan-1-one
• IUPAC Traditional name: 1-(4-amino-3,5-difluorophenyl)ethanone
• Synonyms: 1-(4-amino-3,5-difluorophenyl)ethan-1-one

Database IDs

• MDL Number: MFCD08460502
• PubChem SID: 164299784
• PubChem CID: 21114306

CALCULATED PROPERTIES

• Acid pKa: 13.584354
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.98737127
• LogD (pH = 7.4): 0.98737097
• Log P: 0.98737127
• Molar Refractivity: 41.594 cm^3
• Polarizability: 14.687899 Å^3
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 69 - 71°C
• Hydrophobicity(logP): 1.153

Product Information

• Purity: 95%