N-[2-(4-fluorophenyl)ethyl]azetidine-3-carboxamide; trifluoroacetic acid

• ChemBase ID: 62268
• Molecular Formular: C14H16F4N2O3
• Molecular Mass: 336.2820528
• Monoisotopic Mass: 336.10970526
• SMILES: C(=O)(C1CNC1)NCCc1ccc(F)cc1.O=C(O)C(F)(F)F
• Canonical SMILES: OC(=O)C(F)(F)F.O=C(C1CNC1)NCCc1ccc(cc1)F
• InChI: InChI=1S/C12H15FN2O.C2HF3O2/c13-11-3-1-9(2-4-11)5-6-15-12(16)10-7-14-8-10;3-2(4,5)1(6)7/h1-4,10,14H,5-8H2,(H,15,16);(H,6,7)
• InChIKey: YBBZYLVQLFWZDM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(4-fluorophenyl)ethyl]azetidine-3-carboxamide; trifluoroacetic acid
• IUPAC Traditional name: N-[2-(4-fluorophenyl)ethyl]azetidine-3-carboxamide; trifluoroacetic acid
• Synonyms: Azetidine-3-carboxylic acid [2-(4-fluoro-phenyl)-ethyl]-amide trifluoroacetic acid salt

Database IDs

• MDL Number: MFCD16621941
• PubChem SID: 162028007
• PubChem CID: 71298628

CALCULATED PROPERTIES

• Acid pKa: 14.887742
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.2795947
• LogD (pH = 7.4): -1.100953
• Log P: 0.87547946
• Molar Refractivity: 59.8682 cm^3
• Polarizability: 23.048662 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false