1-[(2,4-dichloro-5-fluorophenyl)methyl]-5-methylpyrrolidin-2-one

• ChemBase ID: 564124
• Molecular Formular: C12H12Cl2FNO
• Molecular Mass: 276.1341832
• Monoisotopic Mass: 275.02799759
• SMILES: N1(Cc2c(cc(c(c2)F)Cl)Cl)C(=O)CCC1C
• Canonical SMILES: CC1CCC(=O)N1Cc1cc(F)c(cc1Cl)Cl
• InChI: InChI=1S/C12H12Cl2FNO/c1-7-2-3-12(17)16(7)6-8-4-11(15)10(14)5-9(8)13/h4-5,7H,2-3,6H2,1H3
• InChIKey: LMPJJTURMLGIPZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2,4-dichloro-5-fluorophenyl)methyl]-5-methylpyrrolidin-2-one
• IUPAC Traditional name: 1-[(2,4-dichloro-5-fluorophenyl)methyl]-5-methylpyrrolidin-2-one
• Synonyms: 1-(2,4-dichloro-5-fluorobenzyl)-5-methylpyrrolidin-2-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.1359062
• LogD (pH = 7.4): 3.1359062
• Log P: 3.1359062
• Molar Refractivity: 66.012 cm^3
• Polarizability: 25.400682 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 1
• H Donor: 0
• Log P: 3.06
• LOG S: -3.83
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 2