3-pentafluorophenoxyaniline

• ChemBase ID: 96226
• Molecular Formular: C12H6F5NO
• Molecular Mass: 275.174156
• Monoisotopic Mass: 275.03695492
• SMILES: O(c1c(c(c(c(c1F)F)F)F)F)c1cccc(c1)N
• Canonical SMILES: Nc1cccc(c1)Oc1c(F)c(F)c(c(c1F)F)F
• InChI: InChI=1S/C12H6F5NO/c13-7-8(14)10(16)12(11(17)9(7)15)19-6-3-1-2-5(18)4-6/h1-4H,18H2
• InChIKey: SDAARBLYPWZWOI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-pentafluorophenoxyaniline
• IUPAC Traditional name: 3-pentafluorophenoxyaniline
• Synonyms: 3-(2,3,4,5,6-pentafluorophenoxy)aniline

Database IDs

• MDL Number: MFCD00225884
• PubChem SID: 162082875
• PubChem CID: 2781170

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.3569446
• LogD (pH = 7.4): 3.3581018
• Log P: 3.3581166
• Molar Refractivity: 58.0812 cm^3
• Polarizability: 20.660595 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true