2,2,3,3-tetrafluoro-2,3-dihydro-1,4-benzodioxine-6-carbonitrile

• ChemBase ID: 97549
• Molecular Formular: C9H3F4NO2
• Molecular Mass: 233.1192328
• Monoisotopic Mass: 233.00999122
• SMILES: O1C(C(Oc2cc(ccc12)C#N)(F)F)(F)F
• Canonical SMILES: N#Cc1ccc2c(c1)OC(C(O2)(F)F)(F)F
• InChI: InChI=1S/C9H3F4NO2/c10-8(11)9(12,13)16-7-3-5(4-14)1-2-6(7)15-8/h1-3H
• InChIKey: QPYMMYGNDXPHIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,3,3-tetrafluoro-2,3-dihydro-1,4-benzodioxine-6-carbonitrile
• IUPAC Traditional name: 2,2,3,3-tetrafluoro-1,4-benzodioxine-6-carbonitrile
• Synonyms: 2,2,3,3-Tetrafluoro-6-cyanobenzodioxene 98%

Database IDs

• MDL Number: MFCD00236310
• PubChem SID: 162084156
• PubChem CID: 2776619

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.0387518
• LogD (pH = 7.4): 3.0387518
• Log P: 3.0387518
• Molar Refractivity: 43.8672 cm^3
• Polarizability: 16.003088 Å^3
• Polar Surface Area: 42.25 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Toxic