1-{[2-fluoro-4-(trifluoromethyl)phenyl]methyl}-5-{2-[(prop-2-en-1-yl)amino]ethyl}pyrrolidin-2-one

• ChemBase ID: 439807
• Molecular Formular: C17H20F4N2O
• Molecular Mass: 344.3471128
• Monoisotopic Mass: 344.15117615
• SMILES: N1(Cc2c(cc(C(F)(F)F)cc2)F)C(=O)CCC1CCNCC=C
• Canonical SMILES: C=CCNCCC1CCC(=O)N1Cc1ccc(cc1F)C(F)(F)F
• InChI: InChI=1S/C17H20F4N2O/c1-2-8-22-9-7-14-5-6-16(24)23(14)11-12-3-4-13(10-15(12)18)17(19,20)21/h2-4,10,14,22H,1,5-9,11H2
• InChIKey: JKXKXFCGXZEMIC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[2-fluoro-4-(trifluoromethyl)phenyl]methyl}-5-{2-[(prop-2-en-1-yl)amino]ethyl}pyrrolidin-2-one
• IUPAC Traditional name: 1-{[2-fluoro-4-(trifluoromethyl)phenyl]methyl}-5-[2-(prop-2-en-1-ylamino)ethyl]pyrrolidin-2-one
• Synonyms: 5-[2-(allylamino)ethyl]-1-[2-fluoro-4-(trifluoromethyl)benzyl]-2-pyrrolidinone

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.31672174
• LogD (pH = 7.4): 0.6575363
• Log P: 2.8756635
• Molar Refractivity: 84.38 cm^3
• Polarizability: 31.289957 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.91
• LOG S: -3.22
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 7