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Molecule
4,4′-[[2,2,2-Trifluoro-1-(Trifluoromethyl)Ethylidene]Bis(4,1-Phenyleneoxy)]Bis[Benzenamine]
CAS: 69563-88-8 · C27H20F6N2O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 69563-88-8
- Molecular Formula
- C27H20F6N2O2
- Molecular Mass
- 518.46 g/mol
Identifiers
CAS Registry Number
69563-88-8
SMILES
Nc1ccc(Oc2ccc(C(c3ccc(Oc4ccc(N)cc4)cc3)(C(F)(F)F)C(F)(F)F)cc2)cc1
InChI Key
HHLMWQDRYZAENA-UHFFFAOYSA-N
InChI
InChI=1S/C27H20F6N2O2/c28-26(29,30)25(27(31,32)33,17-1-9-21(10-2-17)36-23-13-5-19(34)6-14-23)18-3-11-22(12-4-18)37-24-15-7-20(35)8-16-24/h1-16H,34-35H2
Names and Synonyms
- 4,4′-[[2,2,2-Trifluoro-1-(Trifluoromethyl)Ethylidene]Bis(4,1-Phenyleneoxy)]Bis[Benzenamine] Systematic Name
- Benzenamine, 4,4′-[[2,2,2-trifluoro-1-(trifluoromethyl)ethylidene]bis(4,1-phenyleneoxy)]bis- Synonym
- 4,4′-[[2,2,2-Trifluoro-1-(trifluoromethyl)ethylidene]bis(4,1-phenyleneoxy)]bis[benzenamine] Synonym
- 2,2-Bis[4-(4-aminophenoxy)phenyl]hexafluoropropane Synonym
- 4,4′-Hexafluoroisopropylidenebis(p-phenyleneoxy)dianiline Synonym
- 4,4′-[4,4′-(Perfluoropropane-2,2-diyl)bis(4,1-phenyleneoxy)]dianiline Synonym
- 2,2′-Bis[4-(4-aminophenoxy)phenyl]hexafluoropropane Synonym
- 2,2-Bis[4-(4-aminophenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropane Synonym
- Bis(4-(4-aminophenoxy)phenyl)hexafluoropropane Synonym
- 4,4′-(Hexafluoroisopropylidene)bis[(4-aminophenoxy)benzene] Synonym
- GI-530159 Synonym
- HFBAPP Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 518.46 g/mol | CAS Common Chemistry |
| 518.4570000000001 g/mol | RDKit | |
| 518.457 g/mol | RDKit | |
| Canonical SMILES | FC(F)(F)C(C1=CC=C(OC2=CC=C(N)C=C2)C=C1)(C3=CC=C(OC4=CC=C(N)C=C4)C=C3)C(F)(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C27H20F6N2O2/c28-26(29,30)25(27(31,32)33,17-1-9-21(10-2-17)36-23-13-5-19(34)6-14-23)18-3-11-22(12-4-18)37-24-15-7-20(35)8-16-24/h1-16H,34-35H2 | CAS Common Chemistry |
| InChI Key | InChIKey=HHLMWQDRYZAENA-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4,4′-[[2,2,2-Trifluoro-1-(trifluoromethyl)ethylidene]bis(4,1-phenyleneoxy)]bis[benzenamine] | CAS Common Chemistry |
| Heavy Atom Count | 37 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 4 | RDKit |
| Topological Polar Surface Area | 70.5 Ų | RDKit |
| LogP | 7.846300000000004 | RDKit |
| 7.8463 | RDKit | |
| Molar Refractivity | 127.63080000000001 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1111 | RDKit |
| 0.11 | chempirical lib | |
| Exact Mass | 518.1428972 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 518.46 g/mol. Edit any field — others recompute live.
