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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 Mass:
89.11 g/mol
Names and Synonyms:
3-Fluoropyrrolidine
Pyrrolidine, 3-fluoro-
3-Fluoropyrrolidine
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
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 | 89.11 g/mol | CAS Common Chemistry |
| 89.113 g/mol | RDKit | |
| 89.064077476 g/mol | RDKit | |
| Canonical SMILES | FC1CNCC1 | CAS Common Chemistry |
| InChI | InChI=1S/C4H8FN/c5-4-1-2-6-3-4/h4,6H,1-3H2 | CAS Common Chemistry |
| InChI Key | InChIKey=CDDGNGVFPQRJJM-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3-Fluoropyrrolidine | CAS Common Chemistry |
| Heavy Atom Count | 6 | 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 | 0.3178 | RDKit |
| Molar Refractivity | 22.382699999999996 | RDKit |
