N-methylazetidine-3-carboxamide; trifluoroacetic acid

• ChemBase ID: 62270
• Molecular Formular: C7H11F3N2O3
• Molecular Mass: 228.1690496
• Monoisotopic Mass: 228.07217688
• SMILES: C(=O)(C1CNC1)NC.O=C(O)C(F)(F)F
• Canonical SMILES: OC(=O)C(F)(F)F.CNC(=O)C1CNC1
• InChI: InChI=1S/C5H10N2O.C2HF3O2/c1-6-5(8)4-2-7-3-4;3-2(4,5)1(6)7/h4,7H,2-3H2,1H3,(H,6,8);(H,6,7)
• InChIKey: VKDZMOHIPMTMGF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methylazetidine-3-carboxamide; trifluoroacetic acid
• IUPAC Traditional name: N-methylazetidine-3-carboxamide; trifluoroacetic acid
• Synonyms: Azetidine-3-carboxylic acid methylamide trifluoroacetic acid salt

Database IDs

• MDL Number: MFCD21605882
• PubChem SID: 162028009
• PubChem CID: 71298630

CALCULATED PROPERTIES

• Acid pKa: 16.079964
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -4.435434
• LogD (pH = 7.4): -3.2568038
• Log P: -1.2803568
• Molar Refractivity: 30.2842 cm^3
• Polarizability: 11.95924 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false