1-(2-aminoethoxy)-2,3,4,5,6-pentafluorobenzene

• ChemBase ID: 306435
• Molecular Formular: C8H6F5NO
• Molecular Mass: 227.131356
• Monoisotopic Mass: 227.03695492
• SMILES: c1(c(c(c(c(c1F)OCCN)F)F)F)F
• Canonical SMILES: NCCOc1c(F)c(F)c(c(c1F)F)F
• InChI: InChI=1S/C8H6F5NO/c9-3-4(10)6(12)8(15-2-1-14)7(13)5(3)11/h1-2,14H2
• InChIKey: NLGUSCKEXHHEEJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-aminoethoxy)-2,3,4,5,6-pentafluorobenzene
• IUPAC Traditional name: 1-(2-aminoethoxy)-2,3,4,5,6-pentafluorobenzene
• Synonyms: 2-(pentafluorophenoxy)ethanamine

Database IDs

• CAS Number: 110225-28-0
• MDL Number: MFCD07658244

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.2294756
• LogD (pH = 7.4): -0.12372686
• Log P: 1.7321004
• Molar Refractivity: 41.553 cm^3
• Polarizability: 15.328393 Å^3
• Polar Surface Area: 35.25 Å^2