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5-Fluoro-1-Pentanamine
CAS: 592-79-0 | C5H12FN
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
592-79-0
Molecular Formula:
C5H12FN
Molecular Weight:
105.156 g/mol
Names and Synonyms:
5-Fluoro-1-Pentanamine
1-Pentanamine, 5-fluoro-
Pentylamine, 5-fluoro-
5-Fluoro-1-pentanamine
5-Fluoropentylamine
Identifiers:
SMILES:
NCCCCCF
InChI:
InChI=1S/C5H12FN/c6-4-2-1-3-5-7/h1-5,7H2
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 105.156 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 105.09537760399999 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 | 4 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 26.02 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 1.0849000000000002 | RDKit |
| molecular_mass | 105.16 g/mol | Legacy Database |
| cas-boiling-point | 67-67.5 °C @ Press: 50 Torr None | Legacy Database |
| cas-canonical-smile | FCCCCCN None | Legacy Database |
| cas-inchi | InChI=1S/C5H12FN/c6-4-2-1-3-5-7/h1-5,7H2 None | Legacy Database |
| cas-inchi-key | InChIKey=KOLZZKRWBHRCBJ-UHFFFAOYSA-N None | Legacy Database |
| cas-name | 5-Fluoro-1-pentanamine None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 28.88039999999999 | RDKit |
