1-(1-benzylpyrrolidin-3-yl)-2,2,2-trifluoroethan-1-one

• ChemBase ID: 97878
• Molecular Formular: C13H14F3NO
• Molecular Mass: 257.2515696
• Monoisotopic Mass: 257.10274873
• SMILES: N1(CCC(C1)C(=O)C(F)(F)F)Cc1ccccc1
• Canonical SMILES: O=C(C(F)(F)F)C1CCN(C1)Cc1ccccc1
• InChI: InChI=1S/C13H14F3NO/c14-13(15,16)12(18)11-6-7-17(9-11)8-10-4-2-1-3-5-10/h1-5,11H,6-9H2
• InChIKey: OAYADUDYLHJCBQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1-benzylpyrrolidin-3-yl)-2,2,2-trifluoroethan-1-one
• IUPAC Traditional name: 1-(1-benzylpyrrolidin-3-yl)-2,2,2-trifluoroethanone
• Synonyms: 1-(1-Benzylpyrrolidin-3-yl)-2,2,2-trifluoroethan-1-one; 1-Benzyl-3-(trifluoroacetyl)pyrrolidine

Database IDs

• PubChem SID: 162105035
• PubChem CID: 71300093

CALCULATED PROPERTIES

• Acid pKa: 12.239363
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.96491766
• LogD (pH = 7.4): 2.6745398
• Log P: 3.1610463
• Molar Refractivity: 62.7889 cm^3
• Polarizability: 23.33049 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant