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Molecule
N-[4-(Trifluoromethyl)Phenyl]Acetamide
CAS: 349-97-3 · C9H8F3NO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 349-97-3
- Molecular Formula
- C9H8F3NO
- Molecular Mass
- 203.16 g/mol
Identifiers
CAS Registry Number
349-97-3
SMILES
CC(O)=Nc1ccc(C(F)(F)F)cc1
InChI Key
DFDHFECLWHHELH-UHFFFAOYSA-N
InChI
InChI=1S/C9H8F3NO/c1-6(14)13-8-4-2-7(3-5-8)9(10,11)12/h2-5H,1H3,(H,13,14)
Names and Synonyms
- N-[4-(Trifluoromethyl)Phenyl]Acetamide Synonym
- Acetamide, N-[4-(trifluoromethyl)phenyl]- Synonym
- p-Acetotoluidide, α,α,α-trifluoro- Synonym
- N-[4-(Trifluoromethyl)phenyl]acetamide Synonym
- p-(Trifluoromethyl)acetanilide Synonym
- α,α,α-Trifluoro-p-acetotoluidide Synonym
- 4′-(Trifluoromethyl)acetanilide Synonym
- NSC 403019 Synonym
- N-Acetyl-4-(trifluoromethyl)aniline Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 203.16 g/mol | CAS Common Chemistry |
| 203.16299999999995 g/mol | RDKit | |
| 203.163 g/mol | RDKit | |
| Canonical SMILES | O=C(NC1=CC=C(C=C1)C(F)(F)F)C | CAS Common Chemistry |
| InChI | InChI=1S/C9H8F3NO/c1-6(14)13-8-4-2-7(3-5-8)9(10,11)12/h2-5H,1H3,(H,13,14) | CAS Common Chemistry |
| InChI Key | InChIKey=DFDHFECLWHHELH-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 104-105 °C | CAS Common Chemistry |
| Name | N-[4-(Trifluoromethyl)phenyl]acetamide | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 32.59 Ų | RDKit |
| LogP | 3.313300000000001 | RDKit |
| 3.3133 | RDKit | |
| Molar Refractivity | 46.84180000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2222 | RDKit |
| 0.22 | chempirical lib | |
| Exact Mass | 203.055798536 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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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 = 203.16 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H8F3NO.
