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Molecule
2-Propanamine, 1,1,1-Trifluoro-, Hydrochloride (1:1), (2S)-
CAS: 125353-44-8 · C3H7ClF3N
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 125353-44-8
- Molecular Formula
- C3H7ClF3N
- Molecular Mass
- 149.54 g/mol
Identifiers
CAS Registry Number
125353-44-8
SMILES
C[C@H](N)C(F)(F)F.Cl
InChI Key
VLVCERQEOKPRTG-DKWTVANSSA-N
InChI
InChI=1S/C3H6F3N.ClH/c1-2(7)3(4,5)6;/h2H,7H2,1H3;1H/t2-;/m0./s1
Names and Synonyms
- 2-Propanamine, 1,1,1-Trifluoro-, Hydrochloride (1:1), (2S)- Systematic Name
- 2-Propanamine, 1,1,1-trifluoro-, hydrochloride (1:1), (2S)- Synonym
- 2-Propanamine, 1,1,1-trifluoro-, hydrochloride, (S)- Synonym
- 2-Propanamine, 1,1,1-trifluoro-, hydrochloride, (2S)- Synonym
- (S)-1,1,1-Trifluoroisopropylamine hydrochloride Synonym
- (1S)-2,2,2-Trifluoro-1-methylethylamine hydrochloride Synonym
- (S)-1,1,1-Trifluoropropan-2-amine hydrochloride Synonym
- (2S)-1,1,1-Trifluoropropan-2-amine hydrochloride Synonym
- (2S)-1,1,1-Trifluoropropan-2-amine hydrochloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 149.54 g/mol | CAS Common Chemistry |
| 149.54300000000003 g/mol | RDKit | |
| 149.543 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 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 149.021911564 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 149.54 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C3H7ClF3N.
