1-[(4,5,6,7-tetrafluoro-1-benzofuran-2-yl)methyl]pyrrolidine

• ChemBase ID: 96443
• Molecular Formular: C13H11F4NO
• Molecular Mass: 273.2261528
• Monoisotopic Mass: 273.07767686
• SMILES: o1c2c(c(c(c(c2F)F)F)F)cc1CN1CCCC1
• Canonical SMILES: Fc1c(F)c(F)c(c2c1cc(o2)CN1CCCC1)F
• InChI: InChI=1S/C13H11F4NO/c14-9-8-5-7(6-18-3-1-2-4-18)19-13(8)12(17)11(16)10(9)15/h5H,1-4,6H2
• InChIKey: HJRLAELAZMXILR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4,5,6,7-tetrafluoro-1-benzofuran-2-yl)methyl]pyrrolidine
• IUPAC Traditional name: 1-[(4,5,6,7-tetrafluoro-1-benzofuran-2-yl)methyl]pyrrolidine
• Synonyms: 1-[(4,5,6,7-tetrafluorobenzo[b]furan-2-yl)methyl]pyrrolidine

Database IDs

• MDL Number: MFCD00111378
• PubChem SID: 162083092
• PubChem CID: 2781511

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.7797333
• LogD (pH = 7.4): 2.4877977
• Log P: 2.9703724
• Molar Refractivity: 61.7259 cm^3
• Polarizability: 23.577866 Å^3
• Polar Surface Area: 16.38 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true