2,2,2-trifluoro-1-[3-(piperidin-2-yl)pyrrolidin-1-yl]ethan-1-one

• ChemBase ID: 280923
• Molecular Formular: C11H17F3N2O
• Molecular Mass: 250.2606896
• Monoisotopic Mass: 250.12929783
• SMILES: N1(C(=O)C(F)(F)F)CC(C2NCCCC2)CC1
• Canonical SMILES: O=C(C(F)(F)F)N1CCC(C1)C1CCCCN1
• InChI: InChI=1S/C11H17F3N2O/c12-11(13,14)10(17)16-6-4-8(7-16)9-3-1-2-5-15-9/h8-9,15H,1-7H2
• InChIKey: HEIUADJHCCVDFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,2-trifluoro-1-[3-(piperidin-2-yl)pyrrolidin-1-yl]ethan-1-one
• IUPAC Traditional name: 2,2,2-trifluoro-1-[3-(piperidin-2-yl)pyrrolidin-1-yl]ethanone
• Synonyms: 2-[1-(trifluoroacetyl)pyrrolidin-3-yl]piperidine

Database IDs

• MDL Number: MFCD10686947
• PubChem SID: 180666454
• PubChem CID: 43810919

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.072955
• LogD (pH = 7.4): -1.681197
• Log P: 1.1608727
• Molar Refractivity: 57.3563 cm^3
• Polarizability: 21.650465 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.662

Product Information

• Purity: 95%