2-(phenylmethylidene)-6-(trifluoroacetyl)cyclohexan-1-one

• ChemBase ID: 94670
• Molecular Formular: C15H13F3O2
• Molecular Mass: 282.2577296
• Monoisotopic Mass: 282.08676432
• SMILES: O=C1C(CCC/C/1=C/c1ccccc1)C(=O)C(F)(F)F
• Canonical SMILES: O=C(C(F)(F)F)C1CCC/C(=C/c2ccccc2)/C1=O
• InChI: InChI=1S/C15H13F3O2/c16-15(17,18)14(20)12-8-4-7-11(13(12)19)9-10-5-2-1-3-6-10/h1-3,5-6,9,12H,4,7-8H2
• InChIKey: SGWBMTTZEOAUDY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(phenylmethylidene)-6-(trifluoroacetyl)cyclohexan-1-one
• IUPAC Traditional name: 2-(phenylmethylidene)-6-(trifluoroacetyl)cyclohexan-1-one
• Synonyms: 2-[(E)-Benzylidene]-6-(2,2,2-trifluoroacetyl)cyclohexanone 97%

Database IDs

• MDL Number: MFCD04116480
• PubChem SID: 162081324
• PubChem CID: 44717320

CALCULATED PROPERTIES

• Acid pKa: 7.9008665
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.7375655
• LogD (pH = 7.4): 4.62124
• Log P: 4.739274
• Molar Refractivity: 69.2468 cm^3
• Polarizability: 25.41064 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant