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2,2,3,3,3-Pentafluoropropylamine
CAS: 422-03-7 | C3H4F5N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
422-03-7
Molecular Formula:
C3H4F5N
Molecular Weight:
149.06199999999998 g/mol
Names and Synonyms:
2,2,3,3,3-Pentafluoropropylamine
2,2,3,3,3-Pentafluoropropylamine
2,2,3,3,3-Pentafluoro-1-propanamine
Propylamine, 2,2,3,3,3-pentafluoro-
1-Propanamine, 2,2,3,3,3-pentafluoro-
Identifiers:
SMILES:
NCC(F)(F)C(F)(F)F
InChI:
InChI=1S/C3H4F5N/c4-2(5,1-9)3(6,7)8/h1,9H2
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 | 149.06199999999998 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 149.026390228 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 9 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 1 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 | 1.1427 | RDKit |
| molecular_mass | 149.06 g/mol | Legacy Database |
| density | 1.40 g/cm³ | Legacy Database |
| cas-boiling-point | 49 °C None | Legacy Database |
| cas-canonical-smile | FC(F)(F)C(F)(F)CN None | Legacy Database |
| cas-density | 1.400 g/cm3 @ Temp: 20 °C None | Legacy Database |
| cas-inchi | InChI=1S/C3H4F5N/c4-2(5,1-9)3(6,7)8/h1,9H2 None | Legacy Database |
| cas-inchi-key | InChIKey=DPQNQLKPUVWGHE-UHFFFAOYSA-N None | Legacy Database |
| cas-name | 2,2,3,3,3-Pentafluoropropylamine None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 20.056400000000004 | RDKit |
