1-(2,5-difluorophenyl)-3,3,3-trifluoropropan-1-one

• ChemBase ID: 285918
• Molecular Formular: C9H5F5O
• Molecular Mass: 224.127416
• Monoisotopic Mass: 224.02605588
• SMILES: c1(C(=O)CC(F)(F)F)c(ccc(c1)F)F
• Canonical SMILES: Fc1ccc(c(c1)C(=O)CC(F)(F)F)F
• InChI: InChI=1S/C9H5F5O/c10-5-1-2-7(11)6(3-5)8(15)4-9(12,13)14/h1-3H,4H2
• InChIKey: AYYRSWNVHYPHPM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,5-difluorophenyl)-3,3,3-trifluoropropan-1-one
• IUPAC Traditional name: 1-(2,5-difluorophenyl)-3,3,3-trifluoropropan-1-one
• Synonyms: 1-(2,5-difluorophenyl)-3,3,3-trifluoropropan-1-one

Database IDs

• MDL Number: MFCD11105455
• PubChem SID: 180671449
• PubChem CID: 43159837

CALCULATED PROPERTIES

• Acid pKa: 8.797397
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.8810413
• LogD (pH = 7.4): 2.8642173
• Log P: 2.8812602
• Molar Refractivity: 42.453 cm^3
• Polarizability: 15.111711 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 45 - 47°C
• Hydrophobicity(logP): 1.812

Product Information

• Purity: 95%