1-[1,1,1,3,3,3-hexafluoro-2-(4-isocyanatophenyl)propan-2-yl]-4-isocyanatobenzene

• ChemBase ID: 96861
• Molecular Formular: C17H8F6N2O2
• Molecular Mass: 386.2480392
• Monoisotopic Mass: 386.04899683
• SMILES: FC(F)(F)C(c1ccc(cc1)N=C=O)(c1ccc(cc1)N=C=O)C(F)(F)F
• Canonical SMILES: O=C=Nc1ccc(cc1)C(C(F)(F)F)(C(F)(F)F)c1ccc(cc1)N=C=O
• InChI: InChI=1S/C17H8F6N2O2/c18-16(19,20)15(17(21,22)23,11-1-5-13(6-2-11)24-9-26)12-3-7-14(8-4-12)25-10-27/h1-8H
• InChIKey: QIPLQPPNURSGKC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1,1,1,3,3,3-hexafluoro-2-(4-isocyanatophenyl)propan-2-yl]-4-isocyanatobenzene
• IUPAC Traditional name: 1-[1,1,1,3,3,3-hexafluoro-2-(4-isocyanatophenyl)propan-2-yl]-4-isocyanatobenzene
• Synonyms: 2,2-Bis(4-isocyanatophenyl)hexafluoropropane 96%

Database IDs

• CAS Number: 10224-18-7
• MDL Number: MFCD00142759
• PubChem SID: 162083505
• PubChem CID: 2736044

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 5.2000713
• LogD (pH = 7.4): 5.2000713
• Log P: 5.2000713
• Molar Refractivity: 95.3223 cm^3
• Polarizability: 28.967033 Å^3
• Polar Surface Area: 58.86 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: Irritant