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2-Propanamine, 1,1,1-Trifluoro-, Hydrochloride (1:1), (2S)-
CAS: 125353-44-8 | C3H7ClF3N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
125353-44-8
Molecular Formula:
C3H7ClF3N
Molecular Mass:
149.54 g/mol
Names and Synonyms:
2-Propanamine, 1,1,1-Trifluoro-, Hydrochloride (1:1), (2S)-
2-Propanamine, 1,1,1-trifluoro-, hydrochloride (1:1), (2S)-
2-Propanamine, 1,1,1-trifluoro-, hydrochloride, (S)-
2-Propanamine, 1,1,1-trifluoro-, hydrochloride, (2S)-
(S)-1,1,1-Trifluoroisopropylamine hydrochloride
(1S)-2,2,2-Trifluoro-1-methylethylamine hydrochloride
(S)-1,1,1-Trifluoropropan-2-amine hydrochloride
(2S)-1,1,1-Trifluoropropan-2-amine hydrochloride
(2S)-1,1,1-Trifluoropropan-2-amine hydrochloride
Identifiers:
SMILES:
C[C@H](N)C(F)(F)F.Cl
InChI:
InChI=1S/C3H6F3N.ClH/c1-2(7)3(4,5)6;/h2H,7H2,1H3;1H/t2-;/m0./s1
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 | 149.54 g/mol | CAS Common Chemistry |
| 149.54300000000003 g/mol | RDKit | |
| 149.021911564 g/mol | RDKit | |
| Canonical SMILES | Cl.FC(F)(F)C(N)C | CAS Common Chemistry |
| InChI | InChI=1S/C3H6F3N.ClH/c1-2(7)3(4,5)6;/h2H,7H2,1H3;1H/t2-;/m0./s1 | CAS Common Chemistry |
| InChI Key | InChIKey=VLVCERQEOKPRTG-DKWTVANSSA-N | CAS Common Chemistry |
| Name | 2-Propanamine, 1,1,1-trifluoro-, hydrochloride (1:1), (2S)- | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 26.02 Ų | RDKit |
| LogP | 1.3177 | RDKit |
| Molar Refractivity | 26.9524 | RDKit |
