1-{4-[3-(trifluoromethyl)benzoyl]piperidin-1-yl}ethan-1-one

• ChemBase ID: 159513
• Molecular Formular: C15H16F3NO2
• Molecular Mass: 299.2882496
• Monoisotopic Mass: 299.11331342
• SMILES: C1CN(CCC1C(=O)c1cccc(c1)C(F)(F)F)C(=O)C
• Canonical SMILES: CC(=O)N1CCC(CC1)C(=O)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C15H16F3NO2/c1-10(20)19-7-5-11(6-8-19)14(21)12-3-2-4-13(9-12)15(16,17)18/h2-4,9,11H,5-8H2,1H3
• InChIKey: BXWQFGCBTLRGQL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4-[3-(trifluoromethyl)benzoyl]piperidin-1-yl}ethan-1-one
• IUPAC Traditional name: 1-{4-[3-(trifluoromethyl)benzoyl]piperidin-1-yl}ethanone
• Synonyms: 1-[4-[3-(Trifluoromethyl)benzoyl]-1-piperidinyl]ethanone; 1-Acetyl-4-(3-Trifluoromethylbenzoyl)-piperidine

Database IDs

• CAS Number: 61714-98-5
• PubChem SID: 162253648
• PubChem CID: 21438407

CALCULATED PROPERTIES

• Acid pKa: 16.184553
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.1222613
• LogD (pH = 7.4): 2.122262
• Log P: 2.122262
• Molar Refractivity: 72.432 cm^3
• Polarizability: 26.729683 Å^3
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; DMF; Methanol
• Apperance: Light Yellow Oil