1-[2-(difluoromethoxy)benzoyl]-3-(4-fluorophenyl)pyrrolidine

• ChemBase ID: 506101
• Molecular Formular: C18H16F3NO2
• Molecular Mass: 335.3203496
• Monoisotopic Mass: 335.11331342
• SMILES: C(=O)(N1CC(c2ccc(cc2)F)CC1)c1c(OC(F)F)cccc1
• Canonical SMILES: FC(Oc1ccccc1C(=O)N1CCC(C1)c1ccc(cc1)F)F
• InChI: InChI=1S/C18H16F3NO2/c19-14-7-5-12(6-8-14)13-9-10-22(11-13)17(23)15-3-1-2-4-16(15)24-18(20)21/h1-8,13,18H,9-11H2
• InChIKey: WVJUFNPFJXVKLL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(difluoromethoxy)benzoyl]-3-(4-fluorophenyl)pyrrolidine
• IUPAC Traditional name: 1-[2-(difluoromethoxy)benzoyl]-3-(4-fluorophenyl)pyrrolidine
• Synonyms: 1-[2-(difluoromethoxy)benzoyl]-3-(4-fluorophenyl)pyrrolidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.087601
• LogD (pH = 7.4): 4.087601
• Log P: 4.087601
• Molar Refractivity: 83.7259 cm^3
• Polarizability: 31.09999 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.98
• LOG S: -4.19
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 4