azetidine-3-carboxamide; trifluoroacetic acid

• ChemBase ID: 62255
• Molecular Formular: C6H9F3N2O3
• Molecular Mass: 214.1424696
• Monoisotopic Mass: 214.05652682
• SMILES: C(=O)(C1CNC1)N.O=C(O)C(F)(F)F
• Canonical SMILES: OC(=O)C(F)(F)F.NC(=O)C1CNC1
• InChI: InChI=1S/C4H8N2O.C2HF3O2/c5-4(7)3-1-6-2-3;3-2(4,5)1(6)7/h3,6H,1-2H2,(H2,5,7);(H,6,7)
• InChIKey: AADRKPHACWEKMP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: azetidine-3-carboxamide; trifluoroacetic acid
• IUPAC Traditional name: azetidine-3-carboxamide; trifluoroacetic acid
• Synonyms: Azetidine-3-carboxylic acid amide trifluoroacetic acid salt

Database IDs

• MDL Number: MFCD21605873
• PubChem SID: 162027994
• PubChem CID: 71298618

CALCULATED PROPERTIES

• Acid pKa: 16.40289
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -4.6592355
• LogD (pH = 7.4): -3.4811285
• Log P: -1.5040329
• Molar Refractivity: 25.3875 cm^3
• Polarizability: 10.127871 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false