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Molecule
2,4-Bis(Trifluoromethyl)Benzamide
CAS: 53130-45-3 · C9H5F6NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 53130-45-3
- Molecular Formula
- C9H5F6NO
- Molecular Mass
- 257.13 g/mol
Identifiers
CAS Registry Number
53130-45-3
SMILES
N=C(O)c1ccc(C(F)(F)F)cc1C(F)(F)F
InChI Key
UFXIIQGMMJQZPG-UHFFFAOYSA-N
InChI
InChI=1S/C9H5F6NO/c10-8(11,12)4-1-2-5(7(16)17)6(3-4)9(13,14)15/h1-3H,(H2,16,17)
Names and Synonyms
- 2,4-Bis(Trifluoromethyl)Benzamide Synonym
- Benzamide, 2,4-bis(trifluoromethyl)- Synonym
- 2,4-Bis(trifluoromethyl)benzamide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 257.13 g/mol | CAS Common Chemistry |
| 257.1329999999999 g/mol | RDKit | |
| 257.133 g/mol | RDKit | |
| Canonical SMILES | O=C(N)C1=CC=C(C=C1C(F)(F)F)C(F)(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C9H5F6NO/c10-8(11,12)4-1-2-5(7(16)17)6(3-4)9(13,14)15/h1-3H,(H2,16,17) | CAS Common Chemistry |
| InChI Key | InChIKey=UFXIIQGMMJQZPG-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2,4-Bis(trifluoromethyl)benzamide | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 44.08 Ų | RDKit |
| LogP | 3.60757 | RDKit |
| 3.6076 | RDKit | |
| Molar Refractivity | 45.9035 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2222 | RDKit |
| 0.22 | chempirical lib | |
| Exact Mass | 257.0275331 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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.
External Resources
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MW = 257.13 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H5F6NO.
