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

• ChemBase ID: 96444
• Molecular Formular: C13H13F4NO
• Molecular Mass: 275.2420328
• Monoisotopic Mass: 275.09332692
• SMILES: o1c2c(c(c(c(c2F)F)F)F)cc1CN(CC)CC
• Canonical SMILES: CCN(Cc1oc2c(c1)c(F)c(c(c2F)F)F)CC
• InChI: InChI=1S/C13H13F4NO/c1-3-18(4-2)6-7-5-8-9(14)10(15)11(16)12(17)13(8)19-7/h5H,3-4,6H2,1-2H3
• InChIKey: IXCUDVYQSNSXGC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: diethyl[(4,5,6,7-tetrafluoro-1-benzofuran-2-yl)methyl]amine
• IUPAC Traditional name: diethyl[(4,5,6,7-tetrafluoro-1-benzofuran-2-yl)methyl]amine
• Synonyms: N1-ethyl-N1-[(4,5,6,7-tetrafluorobenzo[b]furan-2-yl)methyl]ethan-1-amine

Database IDs

• MDL Number: MFCD00111379
• PubChem SID: 162083093
• PubChem CID: 2781512

CALCULATED PROPERTIES

• Polarizability: 24.273252 Å^3
• Polar Surface Area: 16.38 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): -0.07651702
• LogD (pH = 7.4): 1.2900412
• Log P: 3.2781909
• Molar Refractivity: 63.6821 cm^3