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Molecule
Heptafluorobutyramide
CAS: 662-50-0 · C4H2F7NO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 662-50-0
- Molecular Formula
- C4H2F7NO
- Molecular Mass
- 213.05 g/mol
Identifiers
CAS Registry Number
662-50-0
SMILES
N=C(O)C(F)(F)C(F)(F)C(F)(F)F
InChI Key
FOBJABJCODOMEO-UHFFFAOYSA-N
InChI
InChI=1S/C4H2F7NO/c5-2(6,1(12)13)3(7,8)4(9,10)11/h(H2,12,13)
Names and Synonyms
- Heptafluorobutyramide Synonym
- Butanamide, 2,2,3,3,4,4,4-heptafluoro- Synonym
- Butyramide, 2,2,3,3,4,4,4-heptafluoro- Synonym
- 2,2,3,3,4,4,4-Heptafluorobutanamide Synonym
- Heptafluorobutyramide Synonym
- Perfluorobutyramide Synonym
- Heptafluorobutanoic acid amide Synonym
- NSC 9451 Synonym
- Heptafluorobutanamide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 213.05 g/mol | CAS Common Chemistry |
| 213.05199999999996 g/mol | RDKit | |
| 213.052 g/mol | RDKit | |
| Canonical SMILES | O=C(N)C(F)(F)C(F)(F)C(F)(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C4H2F7NO/c5-2(6,1(12)13)3(7,8)4(9,10)11/h(H2,12,13) | CAS Common Chemistry |
| InChI Key | InChIKey=FOBJABJCODOMEO-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 103 °C | CAS Common Chemistry |
| Name | Heptafluorobutyramide | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 44.08 Ų | RDKit |
| LogP | 2.35457 | RDKit |
| 2.3546 | RDKit | |
| Molar Refractivity | 26.304500000000004 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.75 | RDKit |
| Exact Mass | 213.002461224 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
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120
100
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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 = 213.05 g/mol. Edit any field — others recompute live.
