2-(trifluoroacetyl)cyclohexan-1-one

• ChemBase ID: 294098
• Molecular Formular: C8H9F3O2
• Molecular Mass: 194.1510696
• Monoisotopic Mass: 194.05546419
• SMILES: O=C1C(C(=O)C(F)(F)F)CCCC1
• Canonical SMILES: O=C1CCCCC1C(=O)C(F)(F)F
• InChI: InChI=1S/C8H9F3O2/c9-8(10,11)7(13)5-3-1-2-4-6(5)12/h5H,1-4H2
• InChIKey: YDFLGIXUFCIELL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(trifluoroacetyl)cyclohexan-1-one
• IUPAC Traditional name: 2-(trifluoroacetyl)cyclohexan-1-one
• Synonyms: 2-(2,2,2-Trifluoroacetyl)cyclohexanone

Database IDs

• CAS Number: 387-89-3
• PubChem SID: 180679629
• PubChem CID: 238413

CALCULATED PROPERTIES

• Acid pKa: 6.647411
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.6551955
• LogD (pH = 7.4): 1.8806704
• Log P: 2.6848273
• Molar Refractivity: 39.1004 cm^3
• Polarizability: 14.48611 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 97%