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2-(3-Trifluoromethylphenyl)Ethylamine
CAS: 52516-30-0 | C9H10F3N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
52516-30-0
Molecular Formula:
C9H10F3N
Molecular Mass:
189.18 g/mol
Names and Synonyms:
2-(3-Trifluoromethylphenyl)Ethylamine
Benzeneethanamine, 3-(trifluoromethyl)-
3-(Trifluoromethyl)benzeneethanamine
β-3-Trifluoromethylphenylethylamine
2-(3-Trifluoromethylphenyl)ethylamine
m-(Trifluoromethyl)phenethylamine
3-Trifluoromethylphenethylamine
2-(3-Trifluoromethylphenyl)ethanamine
2-[3-(Trifluoromethyl)phenyl]ethan-1-amine
Identifiers:
SMILES:
NCCc1cccc(C(F)(F)F)c1
InChI:
InChI=1S/C9H10F3N/c10-9(11,12)8-3-1-2-7(6-8)4-5-13/h1-3,6H,4-5,13H2
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 | 189.18 g/mol | CAS Common Chemistry |
| 189.17999999999995 g/mol | RDKit | |
| 189.07653398 g/mol | RDKit | |
| Canonical SMILES | FC(F)(F)C=1C=CC=C(C1)CCN | CAS Common Chemistry |
| InChI | InChI=1S/C9H10F3N/c10-9(11,12)8-3-1-2-7(6-8)4-5-13/h1-3,6H,4-5,13H2 | CAS Common Chemistry |
| InChI Key | InChIKey=BPVYCXMGJPKOTQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-(3-Trifluoromethylphenyl)ethylamine | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 26.02 Ų | RDKit |
| LogP | 2.2066 | RDKit |
| Molar Refractivity | 44.20240000000002 | RDKit |
