2,2,2-trifluoro-1-[4-(4-methylbenzoyl)piperidin-1-yl]ethan-1-one

• ChemBase ID: 63714
• Molecular Formular: C15H16F3NO2
• Molecular Mass: 299.2882496
• Monoisotopic Mass: 299.11331342
• SMILES: C1C(C(=O)c2ccc(C)cc2)CCN(C(=O)C(F)(F)F)C1
• Canonical SMILES: O=C(c1ccc(cc1)C)C1CCN(CC1)C(=O)C(F)(F)F
• InChI: InChI=1S/C15H16F3NO2/c1-10-2-4-11(5-3-10)13(20)12-6-8-19(9-7-12)14(21)15(16,17)18/h2-5,12H,6-9H2,1H3
• InChIKey: ATYGIIRPFYKOHU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,2-trifluoro-1-[4-(4-methylbenzoyl)piperidin-1-yl]ethan-1-one
• IUPAC Traditional name: 2,2,2-trifluoro-1-[4-(4-methylbenzoyl)piperidin-1-yl]ethanone
• Synonyms: 2,2,2-Trifluoro-1-(4-(4-methylbenzoyl)-piperidin-1-yl)ethanone

Database IDs

• CAS Number: 1198285-26-5
• MDL Number: MFCD12912616
• PubChem SID: 162029453
• PubChem CID: 49760089

CALCULATED PROPERTIES

• Acid pKa: 16.452917
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.8901634
• LogD (pH = 7.4): 2.8901634
• Log P: 2.8901634
• Molar Refractivity: 72.5097 cm^3
• Polarizability: 26.677065 Å^3
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%