1-(azetidine-3-carbonyl)piperidine; trifluoroacetic acid

• ChemBase ID: 62018
• Molecular Formular: C11H17F3N2O3
• Molecular Mass: 282.2594896
• Monoisotopic Mass: 282.11912707
• SMILES: C(=O)(N1CCCCC1)C1CNC1.O=C(O)C(F)(F)F
• Canonical SMILES: OC(=O)C(F)(F)F.O=C(N1CCCCC1)C1CNC1
• InChI: InChI=1S/C9H16N2O.C2HF3O2/c12-9(8-6-10-7-8)11-4-2-1-3-5-11;3-2(4,5)1(6)7/h8,10H,1-7H2;(H,6,7)
• InChIKey: UEYDLIPSOCGQIX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(azetidine-3-carbonyl)piperidine; trifluoroacetic acid
• IUPAC Traditional name: 1-(azetidine-3-carbonyl)piperidine; trifluoroacetic acid
• Synonyms: Azetidin-3-yl-piperidin-1-yl-methanone trifluoroacetic acid salt

Database IDs

• MDL Number: MFCD21605778
• PubChem SID: 162027757
• PubChem CID: 71298544

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -3.36126
• LogD (pH = 7.4): -2.1820822
• Log P: -0.2063146
• Molar Refractivity: 47.3229 cm^3
• Polarizability: 18.585028 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false