1,1,1-trifluoro-3-[3-(trifluoromethyl)phenyl]propan-2-one

• ChemBase ID: 96421
• Molecular Formular: C10H6F6O
• Molecular Mass: 256.1444592
• Monoisotopic Mass: 256.03228413
• SMILES: O=C(C(F)(F)F)Cc1cccc(c1)C(F)(F)F
• Canonical SMILES: O=C(C(F)(F)F)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C10H6F6O/c11-9(12,13)7-3-1-2-6(4-7)5-8(17)10(14,15)16/h1-4H,5H2
• InChIKey: NKWDQRUFRMHMKB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1,1-trifluoro-3-[3-(trifluoromethyl)phenyl]propan-2-one
• IUPAC Traditional name: 1,1,1-trifluoro-3-[3-(trifluoromethyl)phenyl]propan-2-one
• Synonyms: 1,1,1-Trifluoro-3-[3-(trifluoromethyl)phenyl]acetone

Database IDs

• MDL Number: MFCD00098427
• PubChem SID: 162083070
• PubChem CID: 2781476

CALCULATED PROPERTIES

• Acid pKa: 8.694161
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.9505193
• LogD (pH = 7.4): 3.9292924
• Log P: 3.9507968
• Molar Refractivity: 47.9006 cm^3
• Polarizability: 16.921396 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Flammable