3-pentafluorophenoxyaniline hydrochloride

• ChemBase ID: 96264
• Molecular Formular: C12H7ClF5NO
• Molecular Mass: 311.635096
• Monoisotopic Mass: 311.01363263
• SMILES: O(c1c(c(c(c(c1F)F)F)F)F)c1cccc(c1)N.Cl
• Canonical SMILES: Nc1cccc(c1)Oc1c(F)c(F)c(c(c1F)F)F.Cl
• InChI: InChI=1S/C12H6F5NO.ClH/c13-7-8(14)10(16)12(11(17)9(7)15)19-6-3-1-2-5(18)4-6;/h1-4H,18H2;1H
• InChIKey: IVMJKIZBCJNWHK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00187211
• PubChem SID: 162082913
• PubChem CID: 2781228

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