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Molecule
4,4′-[1,4-Phenylenebis(Oxy)]Bis[3-(Trifluoromethyl)Benzenamine]
CAS: 94525-05-0 · C20H14F6N2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 94525-05-0
- Molecular Formula
- C20H14F6N2O2
- Molecular Mass
- 428.33 g/mol
Identifiers
CAS Registry Number
94525-05-0
SMILES
Nc1ccc(Oc2ccc(Oc3ccc(N)cc3C(F)(F)F)cc2)c(C(F)(F)F)c1
InChI Key
LACZRKUWKHQVKS-UHFFFAOYSA-N
InChI
InChI=1S/C20H14F6N2O2/c21-19(22,23)15-9-11(27)1-7-17(15)29-13-3-5-14(6-4-13)30-18-8-2-12(28)10-16(18)20(24,25)26/h1-10H,27-28H2
Names and Synonyms
- 4,4′-[1,4-Phenylenebis(Oxy)]Bis[3-(Trifluoromethyl)Benzenamine] Systematic Name
- Benzenamine, 4,4′-[1,4-phenylenebis(oxy)]bis[3-(trifluoromethyl)- Synonym
- 4,4′-[1,4-Phenylenebis(oxy)]bis[3-(trifluoromethyl)benzenamine] Synonym
- 1,4-Bis(4-amino-2-trifluoromethylphenoxy)benzene Synonym
- Bis(4-amino-2-trifluoromethylphenyloxyl)benzene Synonym
- 4,4′-Bis(4-amino-2-trifluoromethylphenoxy)phenyl Synonym
- 1,4-Bis(2-trifluoromethyl-4-aminophenoxy)benzene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 428.33 g/mol | CAS Common Chemistry |
| 428.332 g/mol | RDKit | |
| Canonical SMILES | FC(F)(F)C1=CC(N)=CC=C1OC2=CC=C(OC3=CC=C(N)C=C3C(F)(F)F)C=C2 | CAS Common Chemistry |
| InChI | InChI=1S/C20H14F6N2O2/c21-19(22,23)15-9-11(27)1-7-17(15)29-13-3-5-14(6-4-13)30-18-8-2-12(28)10-16(18)20(24,25)26/h1-10H,27-28H2 | CAS Common Chemistry |
| InChI Key | InChIKey=LACZRKUWKHQVKS-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 132-133 °C | CAS Common Chemistry |
| Name | 4,4′-[1,4-Phenylenebis(oxy)]bis[3-(trifluoromethyl)benzenamine] | CAS Common Chemistry |
| Heavy Atom Count | 30 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 70.5 Ų | RDKit |
| LogP | 6.473200000000003 | RDKit |
| 6.4732 | RDKit | |
| Molar Refractivity | 98.3028 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1 | RDKit |
| Exact Mass | 428.095947008 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
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 = 428.33 g/mol. Edit any field — others recompute live.
