1-[2-fluoro-6-(trifluoromethyl)phenyl]propan-1-one

• ChemBase ID: 97333
• Molecular Formular: C10H8F4O
• Molecular Mass: 220.1635328
• Monoisotopic Mass: 220.05112776
• SMILES: Fc1c(c(ccc1)C(F)(F)F)C(=O)CC
• Canonical SMILES: CCC(=O)c1c(F)cccc1C(F)(F)F
• InChI: InChI=1S/C10H8F4O/c1-2-8(15)9-6(10(12,13)14)4-3-5-7(9)11/h3-5H,2H2,1H3
• InChIKey: QBQRTQNHRAIOPE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-fluoro-6-(trifluoromethyl)phenyl]propan-1-one
• IUPAC Traditional name: 1-[2-fluoro-6-(trifluoromethyl)phenyl]propan-1-one
• Synonyms: 2'-Fluoro-6'-(trifluoromethyl)propiophenone 97%

Database IDs

• MDL Number: MFCD00061261
• PubChem SID: 162083943
• PubChem CID: 2737611

CALCULATED PROPERTIES

• Acid pKa: 15.351566
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.2519796
• LogD (pH = 7.4): 3.2519796
• Log P: 3.2519796
• Molar Refractivity: 47.2778 cm^3
• Polarizability: 16.921652 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant