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Molecule
2,2,3,3,3-Pentafluoropropylamine
CAS: 422-03-7 · C3H4F5N
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 422-03-7
- Molecular Formula
- C3H4F5N
- Molecular Mass
- 149.06 g/mol
Identifiers
CAS Registry Number
422-03-7
SMILES
NCC(F)(F)C(F)(F)F
InChI Key
DPQNQLKPUVWGHE-UHFFFAOYSA-N
InChI
InChI=1S/C3H4F5N/c4-2(5,1-9)3(6,7)8/h1,9H2
Names and Synonyms
- 2,2,3,3,3-Pentafluoropropylamine Systematic Name
- 1-Propanamine, 2,2,3,3,3-pentafluoro- Synonym
- Propylamine, 2,2,3,3,3-pentafluoro- Synonym
- 2,2,3,3,3-Pentafluoro-1-propanamine Synonym
- 2,2,3,3,3-Pentafluoropropylamine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 149.06 g/mol | CAS Common Chemistry |
| 149.06199999999998 g/mol | RDKit | |
| 149.062 g/mol | RDKit | |
| Density | 1.40 g/cm³ | CAS Common Chemistry |
| 1.400 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Boiling Point | 49 °C | CAS Common Chemistry |
| Canonical SMILES | FC(F)(F)C(F)(F)CN | CAS Common Chemistry |
| InChI | InChI=1S/C3H4F5N/c4-2(5,1-9)3(6,7)8/h1,9H2 | CAS Common Chemistry |
| InChI Key | InChIKey=DPQNQLKPUVWGHE-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2,2,3,3,3-Pentafluoropropylamine | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 26.02 Ų | RDKit |
| LogP | 1.1427 | RDKit |
| Molar Refractivity | 20.056400000000004 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 149.026390228 g/mol | RDKit |
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 = 149.06 g/mol; density = 1.400 g/mL. Edit any field — others recompute live.
