4-[2-(4-{4-[2-(4-aminophenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy}phenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]aniline

• ChemBase ID: 94682
• Molecular Formular: C30H20F12N2O
• Molecular Mass: 652.4734384
• Monoisotopic Mass: 652.13840191
• SMILES: O(c1ccc(cc1)C(c1ccc(cc1)N)(C(F)(F)F)C(F)(F)F)c1ccc(cc1)C(c1ccc(cc1)N)(C(F)(F)F)C(F)(F)F
• Canonical SMILES: FC(C(C(F)(F)F)(c1ccc(cc1)N)c1ccc(cc1)Oc1ccc(cc1)C(C(F)(F)F)(C(F)(F)F)c1ccc(cc1)N)(F)F
• InChI: InChI=1S/C30H20F12N2O/c31-27(32,33)25(28(34,35)36,17-1-9-21(43)10-2-17)19-5-13-23(14-6-19)45-24-15-7-20(8-16-24)26(29(37,38)39,30(40,41)42)18-3-11-22(44)12-4-18/h1-16H,43-44H2
• InChIKey: OCXRHCKTXGBMEW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-(4-{4-[2-(4-aminophenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy}phenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]aniline
• IUPAC Traditional name: 4-[2-(4-{4-[2-(4-aminophenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy}phenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]aniline
• Synonyms: 4,4'-Bis[2-(4-aminophenyl)hexafluoroprop-2-yl]diphenyl ether; 4,4'-{Oxybis[benzene-4,1-diyl(hexafluoropropane-2,2-diyl)]}dianiline 99%

Database IDs

• CAS Number: 131662-80-1
• MDL Number: MFCD03412177
• PubChem SID: 162081336
• PubChem CID: 14832334

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 8.628319
• LogD (pH = 7.4): 8.631075
• Log P: 8.63111
• Molar Refractivity: 163.9402 cm^3
• Polarizability: 50.51173 Å^3
• Polar Surface Area: 61.27 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 126.5-127.5°C

Safety Information

• Storage Warning: Irritant