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Molecule
2,2,3,3,3-Pentafluoropropanamide
CAS: 354-76-7 · C3H2F5NO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 354-76-7
- Molecular Formula
- C3H2F5NO
- Molecular Mass
- 163.05 g/mol
Identifiers
CAS Registry Number
354-76-7
SMILES
N=C(O)C(F)(F)C(F)(F)F
InChI Key
KQTOYEUYHXUEDB-UHFFFAOYSA-N
InChI
InChI=1S/C3H2F5NO/c4-2(5,1(9)10)3(6,7)8/h(H2,9,10)
Names and Synonyms
- 2,2,3,3,3-Pentafluoropropanamide Synonym
- Propanamide, 2,2,3,3,3-pentafluoro- Synonym
- Propionamide, 2,2,3,3,3-pentafluoro- Synonym
- 2,2,3,3,3-Pentafluoropropanamide Synonym
- Pentafluoropropionamide Synonym
- 2,2,3,3,3-Pentafluoropropionamide Synonym
- Pentafluoropropionylamide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 163.05 g/mol | CAS Common Chemistry |
| 163.045 g/mol | RDKit | |
| Canonical SMILES | O=C(N)C(F)(F)C(F)(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C3H2F5NO/c4-2(5,1(9)10)3(6,7)8/h(H2,9,10) | CAS Common Chemistry |
| InChI Key | InChIKey=KQTOYEUYHXUEDB-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 95-96 °C | CAS Common Chemistry |
| Name | 2,2,3,3,3-Pentafluoropropanamide | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 44.08 Ų | RDKit |
| LogP | 1.7192699999999999 | RDKit |
| 1.7193 | RDKit | |
| Molar Refractivity | 21.3575 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6667 | RDKit |
| 0.67 | chempirical lib | |
| Exact Mass | 163.005654784 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.
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MW = 163.05 g/mol. Edit any field — others recompute live.
