1-[4-(2,4-difluorobenzoyl)piperidin-1-yl]-2,2,2-trifluoroethan-1-one

• ChemBase ID: 63717
• Molecular Formular: C14H12F5NO2
• Molecular Mass: 321.242596
• Monoisotopic Mass: 321.07881973
• SMILES: O=C(N1CCC(C(=O)c2c(F)cc(F)cc2)CC1)C(F)(F)F
• Canonical SMILES: Fc1ccc(c(c1)F)C(=O)C1CCN(CC1)C(=O)C(F)(F)F
• InChI: InChI=1S/C14H12F5NO2/c15-9-1-2-10(11(16)7-9)12(21)8-3-5-20(6-4-8)13(22)14(17,18)19/h1-2,7-8H,3-6H2
• InChIKey: LXHBFJXPZNAZHS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(2,4-difluorobenzoyl)piperidin-1-yl]-2,2,2-trifluoroethan-1-one
• IUPAC Traditional name: 1-[4-(2,4-difluorobenzoyl)piperidin-1-yl]-2,2,2-trifluoroethanone
• Synonyms: 1-(4-(2,4-Difluorobenzoyl)piperidin-1-yl)-2,2,2-trifluoroethanone

Database IDs

• CAS Number: 1198287-09-0
• MDL Number: MFCD12912617
• PubChem SID: 162029456
• PubChem CID: 49760090

CALCULATED PROPERTIES

• Acid pKa: 15.557894
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.662146
• LogD (pH = 7.4): 2.662146
• Log P: 2.662146
• Molar Refractivity: 67.9013 cm^3
• Polarizability: 24.678225 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%