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2-(Trifluoromethyl)Benzenemethanamine
CAS: 3048-01-9 | C8H8F3N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
3048-01-9
Molecular Formula:
C8H8F3N
Molecular Mass:
175.15 g/mol
Names and Synonyms:
2-(Trifluoromethyl)Benzenemethanamine
Benzenemethanamine, 2-(trifluoromethyl)-
Benzylamine, o-(trifluoromethyl)-
2-(Trifluoromethyl)benzenemethanamine
o-(Trifluoromethyl)benzylamine
2-Trifluoromethylbenzylamine
[[2-(Trifluoromethyl)phenyl]methyl]amine
[2-(Trifluoromethyl)phenyl]methanamine
2-Trifluoromethyl-1-benzylamine
1-[2-(Trifluoromethyl)phenyl]methanamine
Identifiers:
SMILES:
NCc1ccccc1C(F)(F)F
InChI:
InChI=1S/C8H8F3N/c9-8(10,11)7-4-2-1-3-6(7)5-12/h1-4H,5,12H2
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 | 175.15 g/mol | CAS Common Chemistry |
| 175.15299999999993 g/mol | RDKit | |
| 175.060883916 g/mol | RDKit | |
| Canonical SMILES | FC(F)(F)C=1C=CC=CC1CN | CAS Common Chemistry |
| InChI | InChI=1S/C8H8F3N/c9-8(10,11)7-4-2-1-3-6(7)5-12/h1-4H,5,12H2 | CAS Common Chemistry |
| InChI Key | InChIKey=ZSKQIFWUTUZAGF-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-(Trifluoromethyl)benzenemethanamine | CAS Common Chemistry |
| Heavy Atom Count | 12 | 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 | 2.1641000000000004 | RDKit |
| Molar Refractivity | 39.335400000000014 | RDKit |
