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Molecule
4,4′-[2,2,2-Trifluoro-1-(Trifluoromethyl)Ethylidene]Bis[Benzenamine]
CAS: 1095-78-9 · C15H12F6N2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 1095-78-9
- Molecular Formula
- C15H12F6N2
- Molecular Mass
- 334.26 g/mol
Identifiers
CAS Registry Number
1095-78-9
SMILES
Nc1ccc(C(c2ccc(N)cc2)(C(F)(F)F)C(F)(F)F)cc1
InChI Key
BEKFRNOZJSYWKZ-UHFFFAOYSA-N
InChI
InChI=1S/C15H12F6N2/c16-14(17,18)13(15(19,20)21,9-1-5-11(22)6-2-9)10-3-7-12(23)8-4-10/h1-8H,22-23H2
Names and Synonyms
- 4,4′-[2,2,2-Trifluoro-1-(Trifluoromethyl)Ethylidene]Bis[Benzenamine] Synonym
- Benzenamine, 4,4′-[2,2,2-trifluoro-1-(trifluoromethyl)ethylidene]bis- Synonym
- Aniline, 4,4′-[trifluoro-1-(trifluoromethyl)ethylidene]di- Synonym
- Aniline, 4,4′-[2,2,2-trifluoro-1-(trifluoromethyl)ethylidene]di- Synonym
- 4,4′-[2,2,2-Trifluoro-1-(trifluoromethyl)ethylidene]bis[benzenamine] Synonym
- 4,4′-(Hexafluoroisopropylidene)dianiline Synonym
- 2,2-Bis(4-aminophenyl)hexafluoropropane Synonym
- BIS-A-AF Synonym
- Hexafluoroisopropylidene-4,4′-dianiline Synonym
- 2,2-Bis(4-aminophenyl)-1,1,1,3,3,3-hexafluoropropane Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 334.26 g/mol | CAS Common Chemistry |
| 334.263 g/mol | RDKit | |
| Canonical SMILES | FC(F)(F)C(C1=CC=C(N)C=C1)(C2=CC=C(N)C=C2)C(F)(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C15H12F6N2/c16-14(17,18)13(15(19,20)21,9-1-5-11(22)6-2-9)10-3-7-12(23)8-4-10/h1-8H,22-23H2 | CAS Common Chemistry |
| InChI Key | InChIKey=BEKFRNOZJSYWKZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 197 °C | CAS Common Chemistry |
| Name | 4,4′-[2,2,2-Trifluoro-1-(trifluoromethyl)ethylidene]bis[benzenamine] | CAS Common Chemistry |
| Heavy Atom Count | 23 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 52.04 Ų | RDKit |
| LogP | 4.261700000000002 | RDKit |
| 4.2617 | RDKit | |
| 4.48 | chempirical lib | |
| Molar Refractivity | 74.5988 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2 | RDKit |
| Exact Mass | 334.090467704 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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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 = 334.26 g/mol. Edit any field — others recompute live.
