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3-Fluoro-5-(Trifluoromethyl)Benzenemethanamine
CAS: 150517-77-4 | C8H7F4N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
150517-77-4
Molecular Formula:
C8H7F4N
Molecular Mass:
193.14 g/mol
Names and Synonyms:
3-Fluoro-5-(Trifluoromethyl)Benzenemethanamine
Benzenemethanamine, 3-fluoro-5-(trifluoromethyl)-
3-Fluoro-5-(trifluoromethyl)benzenemethanamine
3-Fluoro-5-(trifluoromethyl)benzylamine
[3-Fluoro-5-(trifluoromethyl)phenyl]methanamine
Identifiers:
SMILES:
NCc1cc(F)cc(C(F)(F)F)c1
InChI:
InChI=1S/C8H7F4N/c9-7-2-5(4-13)1-6(3-7)8(10,11)12/h1-3H,4,13H2
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 | 193.14 g/mol | CAS Common Chemistry |
| 193.14299999999997 g/mol | RDKit | |
| 193.051462104 g/mol | RDKit | |
| Canonical SMILES | FC=1C=C(C=C(C1)C(F)(F)F)CN | CAS Common Chemistry |
| InChI | InChI=1S/C8H7F4N/c9-7-2-5(4-13)1-6(3-7)8(10,11)12/h1-3H,4,13H2 | CAS Common Chemistry |
| InChI Key | InChIKey=ADHUUMWSWNPEMZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3-Fluoro-5-(trifluoromethyl)benzenemethanamine | CAS Common Chemistry |
| Heavy Atom Count | 13 | 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 | 2.3032000000000004 | RDKit |
| Molar Refractivity | 39.29340000000001 | RDKit |
