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3-Fluoropyrrolidine
CAS: 116574-74-4 | C4H8FN
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
116574-74-4
Molecular Formula:
C4H8FN
Molecular Weight:
89.113 g/mol
Names and Synonyms:
3-Fluoropyrrolidine
Common Name
3-Fluoropyrrolidine
Synonym
Pyrrolidine, 3-fluoro-
Synonym
Identifiers:
SMILES:
FC1CCNC1
InChI:
InChI=1S/C4H8FN/c5-4-1-2-6-3-4/h4,6H,1-3H2
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
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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.
All Properties
Comprehensive physical and chemical properties
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 89.11 g/mol | Legacy Database |
| cas-canonical-smile | FC1CNCC1 None | Legacy Database |
| cas-inchi | InChI=1S/C4H8FN/c5-4-1-2-6-3-4/h4,6H,1-3H2 None | Legacy Database |
| cas-inchi-key | InChIKey=CDDGNGVFPQRJJM-UHFFFAOYSA-N None | Legacy Database |
| cas-name | 3-Fluoropyrrolidine None | Legacy Database |
| LogP | 0.3178 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 89.113 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 89.064077476 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 6 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 | 22.382699999999996 | RDKit |