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

• ChemBase ID: 63706
• Molecular Formular: C14H13BrF3NO2
• Molecular Mass: 364.1577296
• Monoisotopic Mass: 363.00817532
• SMILES: C1N(C(=O)C(F)(F)F)CCC(C(=O)c2ccc(Br)cc2)C1
• Canonical SMILES: O=C(c1ccc(cc1)Br)C1CCN(CC1)C(=O)C(F)(F)F
• InChI: InChI=1S/C14H13BrF3NO2/c15-11-3-1-9(2-4-11)12(20)10-5-7-19(8-6-10)13(21)14(16,17)18/h1-4,10H,5-8H2
• InChIKey: KVOSCEKBAMQYAE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 203186-01-0
• MDL Number: MFCD12912608
• PubChem SID: 162029445
• PubChem CID: 11824636

CALCULATED PROPERTIES

• Acid pKa: 16.271034
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.1454947
• LogD (pH = 7.4): 3.1454947
• Log P: 3.1454947
• Molar Refractivity: 75.0913 cm^3
• Polarizability: 28.00228 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%