2,2,3,3-tetrafluoro-2,3-dihydro-1,4-benzodioxin-6-amine

• ChemBase ID: 97440
• Molecular Formular: C8H5F4NO2
• Molecular Mass: 223.1244128
• Monoisotopic Mass: 223.02564129
• SMILES: O1C(C(Oc2cc(ccc12)N)(F)F)(F)F
• Canonical SMILES: Nc1ccc2c(c1)OC(C(O2)(F)F)(F)F
• InChI: InChI=1S/C8H5F4NO2/c9-7(10)8(11,12)15-6-3-4(13)1-2-5(6)14-7/h1-3H,13H2
• InChIKey: DCMDRNWAGHTMTR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,3,3-tetrafluoro-2,3-dihydro-1,4-benzodioxin-6-amine
• IUPAC Traditional name: 2,2,3,3-tetrafluoro-1,4-benzodioxin-6-amine
• Synonyms: 3,4-(Tetrafluoroethylenedioxy)aniline; 6-Amino-2,2,3,3-tetrafluoro-1,4-benzodioxane; 2,3-Dihydro-2,2,3,3-tetrafluoro-1,4-benzodioxin-6-amine; 6-Amino-2,3-dihydro-2,2,3,3-tetrafluoro-1,4-benzodioxine 98%

Database IDs

• CAS Number: 89586-07-2
• MDL Number: MFCD00190146
• PubChem SID: 162084047
• PubChem CID: 2776574

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.3477383
• LogD (pH = 7.4): 2.353654
• Log P: 2.3537297
• Molar Refractivity: 42.846 cm^3
• Polarizability: 15.316252 Å^3
• Polar Surface Area: 44.48 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Refractive Index: 1.468

Safety Information

• Storage Warning: Toxic