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Molecule
3,5-Bis(Trifluoromethyl)Benzenamine
CAS: 328-74-5 · C8H5F6N
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 328-74-5
- Molecular Formula
- C8H5F6N
- Molecular Mass
- 229.12 g/mol
Identifiers
CAS Registry Number
328-74-5
SMILES
Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChI Key
CDIDGWDGQGVCIB-UHFFFAOYSA-N
InChI
InChI=1S/C8H5F6N/c9-7(10,11)4-1-5(8(12,13)14)3-6(15)2-4/h1-3H,15H2
Names and Synonyms
- 3,5-Bis(Trifluoromethyl)Benzenamine Systematic Name
- Benzenamine, 3,5-bis(trifluoromethyl)- Synonym
- 3,5-Xylidine, α,α,α,α′,α′,α′-hexafluoro- Synonym
- 3,5-Bis(trifluoromethyl)benzenamine Synonym
- 3,5-Bis(trifluoromethyl)aniline Synonym
- α,α,α,α′,α′,α′-Hexafluoro-3,5-xylidine Synonym
- 3,5-Di(trifluoromethyl)aniline Synonym
- NSC 3411 Synonym
- 3,5-Bis(trifluoromethyl)phenylamine Synonym
- 3,5-Di(trifluoromethyl)phenylamine Synonym
- Bis(trifluoromethyl)aniline Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 229.12 g/mol | CAS Common Chemistry |
| 229.123 g/mol | RDKit | |
| Boiling Point | 85 °C | CAS Common Chemistry |
| Canonical SMILES | FC(F)(F)C1=CC(N)=CC(=C1)C(F)(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C8H5F6N/c9-7(10,11)4-1-5(8(12,13)14)3-6(15)2-4/h1-3H,15H2 | CAS Common Chemistry |
| InChI Key | InChIKey=CDIDGWDGQGVCIB-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 168.2-169.2 °C | CAS Common Chemistry |
| Name | 3,5-Bis(trifluoromethyl)benzenamine | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 26.02 Ų | RDKit |
| LogP | 3.306400000000001 | RDKit |
| 3.3064 | RDKit | |
| 3.42 | chempirical lib | |
| Molar Refractivity | 40.85840000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 229.03261848 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 |
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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 = 229.12 g/mol. Edit any field — others recompute live.
