N-(1-benzylpyrrolidin-3-yl)-2,2,2-trifluoroacetamide

• ChemBase ID: 7322
• Molecular Formular: C13H15F3N2O
• Molecular Mass: 272.2662096
• Monoisotopic Mass: 272.11364777
• SMILES: C1CC(CN1Cc1ccccc1)NC(=O)C(F)(F)F
• Canonical SMILES: O=C(C(F)(F)F)NC1CCN(C1)Cc1ccccc1
• InChI: InChI=1S/C13H15F3N2O/c14-13(15,16)12(19)17-11-6-7-18(9-11)8-10-4-2-1-3-5-10/h1-5,11H,6-9H2,(H,17,19)
• InChIKey: HFZWIEKMCFJKFB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-benzylpyrrolidin-3-yl)-2,2,2-trifluoroacetamide
• IUPAC Traditional name: N-(1-benzylpyrrolidin-3-yl)-2,2,2-trifluoroacetamide
• Synonyms: N-(1-Benzylpyrrolidin-3-yl)-2,2,2-trifluoroacetamide; 1-Benzyl-3-(trifluoroacetamido)pyrrolidine

Database IDs

• CAS Number: 115445-23-3
• MDL Number: MFCD00059038
• PubChem SID: 160970629
• PubChem CID: 2735993

CALCULATED PROPERTIES

• Acid pKa: 5.4360285
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.5273999
• LogD (pH = 7.4): 0.8581595
• Log P: 0.8151111
• Molar Refractivity: 65.5711 cm^3
• Polarizability: 24.498753 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant
• TSCA Listed: false