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2,3,6-Trifluorobenzenemethanamine
CAS: 230295-09-7 | C7H6F3N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
230295-09-7
Molecular Formula:
C7H6F3N
Molecular Mass:
161.13 g/mol
Names and Synonyms:
2,3,6-Trifluorobenzenemethanamine
Benzenemethanamine, 2,3,6-trifluoro-
2,3,6-Trifluorobenzenemethanamine
2,3,6-Trifluorobenzylamine
(2,3,6-Trifluorophenyl)methanamine
Identifiers:
SMILES:
NCc1c(F)ccc(F)c1F
InChI:
InChI=1S/C7H6F3N/c8-5-1-2-6(9)7(10)4(5)3-11/h1-2H,3,11H2
Key Properties
Melting Point
280-281 °C @ Solvent: Dimethylformamide
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 | 161.13 g/mol | CAS Common Chemistry |
| 161.12599999999995 g/mol | RDKit | |
| 161.045233852 g/mol | RDKit | |
| Canonical SMILES | FC1=CC=C(F)C(=C1F)CN | CAS Common Chemistry |
| InChI | InChI=1S/C7H6F3N/c8-5-1-2-6(9)7(10)4(5)3-11/h1-2H,3,11H2 | CAS Common Chemistry |
| InChI Key | InChIKey=ITWONDJIBWNPOK-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 280-281 °C @ Solvent: Dimethylformamide | CAS Common Chemistry |
| Name | 2,3,6-Trifluorobenzenemethanamine | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 26.02 Ų | RDKit |
| LogP | 1.5626 | RDKit |
| Molar Refractivity | 34.207400000000014 | RDKit |
