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Molecule
3,5-Bis(Trifluoromethyl)Benzamide
CAS: 22227-26-5 · C9H5F6NO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 22227-26-5
- Molecular Formula
- C9H5F6NO
- Molecular Mass
- 257.13 g/mol
Identifiers
CAS Registry Number
22227-26-5
SMILES
N=C(O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChI Key
YNOPIKHMZIOWHS-UHFFFAOYSA-N
InChI
InChI=1S/C9H5F6NO/c10-8(11,12)5-1-4(7(16)17)2-6(3-5)9(13,14)15/h1-3H,(H2,16,17)
Names and Synonyms
- 3,5-Bis(Trifluoromethyl)Benzamide Systematic Name
- Benzamide, 3,5-bis(trifluoromethyl)- Synonym
- 3,5-Bis(trifluoromethyl)benzamide Synonym
- 3,5-Ditrifluoromethylbenzamide 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)C=1C=C(C=C(C1)C(F)(F)F)C(F)(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C9H5F6NO/c10-8(11,12)5-1-4(7(16)17)2-6(3-5)9(13,14)15/h1-3H,(H2,16,17) | CAS Common Chemistry |
| InChI Key | InChIKey=YNOPIKHMZIOWHS-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3,5-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 | 3.607570000000001 | 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
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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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.
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MW = 257.13 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H5F6NO.
