2,2,3,3,7-pentafluoro-2,3-dihydro-1,4-benzodioxin-6-amine

• ChemBase ID: 94589
• Molecular Formular: C8H4F5NO2
• Molecular Mass: 241.114876
• Monoisotopic Mass: 241.01621947
• SMILES: O1c2cc(c(cc2OC(C1(F)F)(F)F)N)F
• Canonical SMILES: Fc1cc2OC(F)(F)C(Oc2cc1N)(F)F
• InChI: InChI=1S/C8H4F5NO2/c9-3-1-5-6(2-4(3)14)16-8(12,13)7(10,11)15-5/h1-2H,14H2
• InChIKey: UELRRGSPDPPNDO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,3,3,7-pentafluoro-2,3-dihydro-1,4-benzodioxin-6-amine
• IUPAC Traditional name: 2,2,3,3,7-pentafluoro-1,4-benzodioxin-6-amine
• Synonyms: 6-Amino-2,2,3,3,7-pentafluoro-1,4-benzodioxene 98%

Database IDs

• MDL Number: MFCD08275275
• PubChem SID: 162081243
• PubChem CID: 14405701

CALCULATED PROPERTIES

• Acid pKa: 19.148125
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.4963212
• LogD (pH = 7.4): 2.4964304
• Log P: 2.4964318
• Molar Refractivity: 43.0624 cm^3
• Polarizability: 15.302286 Å^3
• Polar Surface Area: 44.48 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant