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Pyrrolidine, 3-Fluoro-, Hydrochloride (1:1), (3R)-
CAS: 136725-55-8 | C4H9ClFN
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
136725-55-8
Molecular Formula:
C4H9ClFN
Molecular Weight:
125.574 g/mol
Names and Synonyms:
Pyrrolidine, 3-Fluoro-, Hydrochloride (1:1), (3R)-
(R)-(-)-3-Fluoropyrrolidine hydrochloride
(-)-3-Fluoropyrrolidine hydrochloride
(3R)-3-Fluoropyrrolidine hydrochloride
(R)-3-Fluoropyrrolidine hydrochloride
3-(R)-Fluoropyrrolidine hydrochloride
(R)-(-)-3-Fluoropyrrolidine hydrochloride
(3R)-3-Fluoropyrrolidine hydrochloride
(R)-3-Fluoropyrrolidine hydrochloride
Pyrrolidine, 3-fluoro-, hydrochloride, (3R)-
Pyrrolidine, 3-fluoro-, hydrochloride, (R)-
Pyrrolidine, 3-fluoro-, hydrochloride (1:1), (3R)-
Identifiers:
SMILES:
Cl.F[C@@H]1CCNC1
InChI:
InChI=1S/C4H8FN.ClH/c5-4-1-2-6-3-4;/h4,6H,1-3H2;1H/t4-;/m1./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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 125.57 g/mol | Legacy Database |
| cas-canonical-smile | Cl.FC1CNCC1 None | Legacy Database |
| cas-inchi | InChI=1S/C4H8FN.ClH/c5-4-1-2-6-3-4;/h4,6H,1-3H2;1H/t4-;/m1./s1 None | Legacy Database |
| cas-inchi-key | InChIKey=LENYOXXELREKGZ-PGMHMLKASA-N None | Legacy Database |
| cas-name | Pyrrolidine, 3-fluoro-, hydrochloride (1:1), (3R)- None | Legacy Database |
| LogP | 0.7396000000000003 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 125.574 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 125.04075518799999 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 7 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 0 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 12.03 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 29.630699999999994 | RDKit |
