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3,5-Bis(Trifluoromethyl)Benzenamine
CAS: 328-74-5 | C8H5F6N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
328-74-5
Molecular Formula:
C8H5F6N
Molecular Mass:
229.12 g/mol
Names and Synonyms:
3,5-Bis(Trifluoromethyl)Benzenamine
Benzenamine, 3,5-bis(trifluoromethyl)-
3,5-Xylidine, α,α,α,α′,α′,α′-hexafluoro-
3,5-Bis(trifluoromethyl)benzenamine
3,5-Bis(trifluoromethyl)aniline
α,α,α,α′,α′,α′-Hexafluoro-3,5-xylidine
3,5-Di(trifluoromethyl)aniline
NSC 3411
3,5-Bis(trifluoromethyl)phenylamine
3,5-Di(trifluoromethyl)phenylamine
Bis(trifluoromethyl)aniline
Identifiers:
SMILES:
Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChI:
InChI=1S/C8H5F6N/c9-7(10,11)4-1-5(8(12,13)14)3-6(15)2-4/h1-3H,15H2
Key Properties
Boiling Point
85 °C
CAS Common Chemistry
Melting Point
168.2-169.2 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 229.12 g/mol | CAS Common Chemistry |
| 229.123 g/mol | RDKit | |
| 229.03261848 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 |
| Molar Refractivity | 40.85840000000001 | RDKit |
