4-benzyl-1-(4,4,4-trifluorobutyl)pyrrolidin-2-one

• ChemBase ID: 687260
• Molecular Formular: C15H18F3NO
• Molecular Mass: 285.3047296
• Monoisotopic Mass: 285.13404886
• SMILES: N1(C(=O)CC(C1)Cc1ccccc1)CCCC(F)(F)F
• Canonical SMILES: O=C1CC(CN1CCCC(F)(F)F)Cc1ccccc1
• InChI: InChI=1S/C15H18F3NO/c16-15(17,18)7-4-8-19-11-13(10-14(19)20)9-12-5-2-1-3-6-12/h1-3,5-6,13H,4,7-11H2
• InChIKey: NEIYPOWDSVSWBH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-benzyl-1-(4,4,4-trifluorobutyl)pyrrolidin-2-one
• IUPAC Traditional name: 4-benzyl-1-(4,4,4-trifluorobutyl)pyrrolidin-2-one
• Synonyms: 4-benzyl-1-(4,4,4-trifluorobutyl)pyrrolidin-2-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.1014726
• LogD (pH = 7.4): 3.1014729
• Log P: 3.1014729
• Molar Refractivity: 70.9791 cm^3
• Polarizability: 26.603905 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 1
• H Donor: 0
• Log P: 2.91
• LOG S: -3.77
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 6