1,1,1-trifluoropropan-2-one; 2-azaspiro[3.3]heptane-6-carboxylic acid

• ChemBase ID: 65317
• Molecular Formular: C10H14F3NO3
• Molecular Mass: 253.2182696
• Monoisotopic Mass: 253.09257797
• SMILES: C12(CC(C1)C(=O)O)CNC2.O=C(C)C(F)(F)F
• Canonical SMILES: CC(=O)C(F)(F)F.OC(=O)C1CC2(C1)CNC2
• InChI: InChI=1S/C7H11NO2.C3H3F3O/c9-6(10)5-1-7(2-5)3-8-4-7;1-2(7)3(4,5)6/h5,8H,1-4H2,(H,9,10);1H3
• InChIKey: DZWRPYVKZKPPMZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1,1-trifluoropropan-2-one; 2-azaspiro[3.3]heptane-6-carboxylic acid
• IUPAC Traditional name: 1,1,1-trifluoroacetone; 2-azaspiro[3.3]heptane-6-carboxylic acid
• Synonyms: 2-Azaspiro[3.3]heptane-6-carboxylic acid trifluoroacetate

Database IDs

• CAS Number: 1172252-57-1
• MDL Number: MFCD19982773
• PubChem SID: 162031056
• PubChem CID: 71299023

CALCULATED PROPERTIES

• Acid pKa: 4.2343135
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.6195416
• LogD (pH = 7.4): -2.6012526
• Log P: -2.6013637
• Molar Refractivity: 35.3878 cm^3
• Polarizability: 14.237042 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%