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Molecule
Pyrrolidine, 3-Fluoro-, Hydrochloride (1:1), (3R)-
CAS: 136725-55-8 · C4H9ClFN
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 136725-55-8
- Molecular Formula
- C4H9ClFN
- Molecular Mass
- 125.57 g/mol
Identifiers
CAS Registry Number
136725-55-8
SMILES
Cl.F[C@@H]1CCNC1
InChI Key
LENYOXXELREKGZ-PGMHMLKASA-N
InChI
InChI=1S/C4H8FN.ClH/c5-4-1-2-6-3-4;/h4,6H,1-3H2;1H/t4-;/m1./s1
Names and Synonyms
- Pyrrolidine, 3-Fluoro-, Hydrochloride (1:1), (3R)- Systematic Name
- Pyrrolidine, 3-fluoro-, hydrochloride (1:1), (3R)- Synonym
- Pyrrolidine, 3-fluoro-, hydrochloride, (R)- Synonym
- Pyrrolidine, 3-fluoro-, hydrochloride, (3R)- Synonym
- (R)-3-Fluoropyrrolidine hydrochloride Synonym
- (3R)-3-Fluoropyrrolidine hydrochloride Synonym
- (R)-(-)-3-Fluoropyrrolidine hydrochloride Synonym
- 3-(R)-Fluoropyrrolidine hydrochloride Synonym
- (R)-3-Fluoropyrrolidine hydrochloride Synonym
- (3R)-3-Fluoropyrrolidine hydrochloride Synonym
- (-)-3-Fluoropyrrolidine hydrochloride Synonym
- (R)-(-)-3-Fluoropyrrolidine hydrochloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 125.57 g/mol | CAS Common Chemistry |
| 125.574 g/mol | RDKit | |
| 125.571 g/mol | chempirical lib | |
| Canonical SMILES | Cl.FC1CNCC1 | CAS Common Chemistry |
| InChI | InChI=1S/C4H8FN.ClH/c5-4-1-2-6-3-4;/h4,6H,1-3H2;1H/t4-;/m1./s1 | CAS Common Chemistry |
| InChI Key | InChIKey=LENYOXXELREKGZ-PGMHMLKASA-N | CAS Common Chemistry |
| Name | Pyrrolidine, 3-fluoro-, hydrochloride (1:1), (3R)- | CAS Common Chemistry |
| Heavy Atom Count | 7 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 12.03 Ų | RDKit |
| LogP | 0.7396000000000003 | RDKit |
| 0.7396 | RDKit | |
| Molar Refractivity | 29.630699999999994 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 125.04075518799999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
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40
20
0 ppm
| 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 = 125.57 g/mol. Edit any field — others recompute live.
