6-azaspiro[4.5]decan-9-one; trifluoroacetic acid

• ChemBase ID: 276616
• Molecular Formular: C11H16F3NO3
• Molecular Mass: 267.2448496
• Monoisotopic Mass: 267.10822804
• SMILES: C(C(=O)O)(F)(F)F.N1C2(CC(=O)CC1)CCCC2
• Canonical SMILES: OC(=O)C(F)(F)F.O=C1CCNC2(C1)CCCC2
• InChI: InChI=1S/C9H15NO.C2HF3O2/c11-8-3-6-10-9(7-8)4-1-2-5-9;3-2(4,5)1(6)7/h10H,1-7H2;(H,6,7)
• InChIKey: FSWVLLOXSULENT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-azaspiro[4.5]decan-9-one; trifluoroacetic acid
• IUPAC Traditional name: 6-azaspiro[4.5]decan-9-one; trifluoroacetic acid
• Synonyms: 2,2,2-trifluoroacetic acid; 6-azaspiro[4.5]decan-9-one

Database IDs

• MDL Number: MFCD19686244
• PubChem SID: 164332526
• PubChem CID: 54594269

CALCULATED PROPERTIES

• Acid pKa: 17.935127
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.7312343
• LogD (pH = 7.4): -0.055774663
• Log P: 1.0685555
• Molar Refractivity: 43.4716 cm^3
• Polarizability: 17.446566 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.961

Product Information

• Purity: 95%