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Molecule
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 Mass
- 105.16 g/mol
Identifiers
CAS Registry Number
592-79-0
SMILES
NCCCCCF
InChI Key
KOLZZKRWBHRCBJ-UHFFFAOYSA-N
InChI
InChI=1S/C5H12FN/c6-4-2-1-3-5-7/h1-5,7H2
Names and Synonyms
- 5-Fluoro-1-Pentanamine Synonym
- 1-Pentanamine, 5-fluoro- Synonym
- Pentylamine, 5-fluoro- Synonym
- 5-Fluoro-1-pentanamine Synonym
- 5-Fluoropentylamine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 105.16 g/mol | CAS Common Chemistry |
| 105.156 g/mol | RDKit | |
| Canonical SMILES | FCCCCCN | CAS Common Chemistry |
| InChI | InChI=1S/C5H12FN/c6-4-2-1-3-5-7/h1-5,7H2 | CAS Common Chemistry |
| InChI Key | InChIKey=KOLZZKRWBHRCBJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 5-Fluoro-1-pentanamine | CAS Common Chemistry |
| Heavy Atom Count | 7 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 26.02 Ų | RDKit |
| LogP | 1.0849000000000002 | RDKit |
| 1.0849 | RDKit | |
| Molar Refractivity | 28.88039999999999 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 105.09537760399999 g/mol | RDKit |
| Boiling Point | 67-67.5 °C @ 50 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 105.16 g/mol. Edit any field — others recompute live.
