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Molecule
2,2,3,3-Tetrafluorobutanediamide
CAS: 377-37-7 · C4H4F4N2O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 377-37-7
- Molecular Formula
- C4H4F4N2O2
- Molecular Mass
- 188.08 g/mol
Identifiers
CAS Registry Number
377-37-7
SMILES
N=C(O)C(F)(F)C(F)(F)C(=N)O
InChI Key
MYWRUVWOYAPWLT-UHFFFAOYSA-N
InChI
InChI=1S/C4H4F4N2O2/c5-3(6,1(9)11)4(7,8)2(10)12/h(H2,9,11)(H2,10,12)
Names and Synonyms
- 2,2,3,3-Tetrafluorobutanediamide Synonym
- Butanediamide, 2,2,3,3-tetrafluoro- Synonym
- Succinamide, 2,2,3,3-tetrafluoro- Synonym
- 2,2,3,3-Tetrafluorobutanediamide Synonym
- Tetrafluorosuccinamide Synonym
- NSC 379422 Synonym
- 2,2,3,3-Tetrafluorosuccinamide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 188.08 g/mol | CAS Common Chemistry |
| Canonical SMILES | O=C(N)C(F)(F)C(F)(F)C(=O)N | CAS Common Chemistry |
| InChI | InChI=1S/C4H4F4N2O2/c5-3(6,1(9)11)4(7,8)2(10)12/h(H2,9,11)(H2,10,12) | CAS Common Chemistry |
| InChI Key | InChIKey=MYWRUVWOYAPWLT-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 255-260 °C (decomp) | CAS Common Chemistry |
| Name | 2,2,3,3-Tetrafluorobutanediamide | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 88.16000000000001 Ų | RDKit |
| 88.16 Ų | RDKit | |
| LogP | 1.32754 | RDKit |
| 1.3275 | RDKit | |
| Molar Refractivity | 30.605 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 188.020890248 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
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100
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20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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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 = 188.08 g/mol. Edit any field — others recompute live.
