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

• ChemBase ID: 100807
• Molecular Formular: C8H5F4NO2
• Molecular Mass: 223.1244128
• Monoisotopic Mass: 223.02564129
• SMILES: O1C(OC(c2cc(ccc12)N)(F)F)(F)F
• Canonical SMILES: Nc1ccc2c(c1)C(F)(F)OC(O2)(F)F
• InChI: InChI=1S/C8H5F4NO2/c9-7(10)5-3-4(13)1-2-6(5)14-8(11,12)15-7/h1-3H,13H2
• InChIKey: ZENKESXKWBIZCV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 25854-59-5
• MDL Number: MFCD01631636
• PubChem SID: 162087423
• PubChem CID: 2776576

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.0376165
• LogD (pH = 7.4): 3.0418305
• Log P: 3.0418844
• Molar Refractivity: 40.2642 cm^3
• Polarizability: 15.318867 Å^3
• Polar Surface Area: 44.48 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 36°C

Safety Information

• Storage Warning: Toxic