2-[(pentafluorophenyl)amino]ethan-1-ol

• ChemBase ID: 96284
• Molecular Formular: C8H6F5NO
• Molecular Mass: 227.131356
• Monoisotopic Mass: 227.03695492
• SMILES: N(c1c(c(c(c(c1F)F)F)F)F)CCO
• Canonical SMILES: OCCNc1c(F)c(F)c(c(c1F)F)F
• InChI: InChI=1S/C8H6F5NO/c9-3-4(10)6(12)8(14-1-2-15)7(13)5(3)11/h14-15H,1-2H2
• InChIKey: IWARAODSCTXESJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(pentafluorophenyl)amino]ethan-1-ol
• IUPAC Traditional name: 2-[(pentafluorophenyl)amino]ethanol
• Synonyms: 2-(2,3,4,5,6-pentafluoroanilino)-1-ethanol

Database IDs

• MDL Number: MFCD01313117
• PubChem SID: 162082933
• PubChem CID: 2781254

CALCULATED PROPERTIES

• Acid pKa: 11.62332
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.4694295
• LogD (pH = 7.4): 1.469407
• Log P: 1.4694316
• Molar Refractivity: 43.6261 cm^3
• Polarizability: 14.974975 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true