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Molecule
N-[4-Amino-3-(Trifluoromethyl)Phenyl]Acetamide
CAS: 1579-89-1 · C9H9F3N2O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1579-89-1
- Molecular Formula
- C9H9F3N2O
- Molecular Mass
- 218.18 g/mol
Identifiers
CAS Registry Number
1579-89-1
SMILES
CC(O)=Nc1ccc(N)c(C(F)(F)F)c1
InChI Key
QMCLCXKXDXBQLB-UHFFFAOYSA-N
InChI
InChI=1S/C9H9F3N2O/c1-5(15)14-6-2-3-8(13)7(4-6)9(10,11)12/h2-4H,13H2,1H3,(H,14,15)
Names and Synonyms
- N-[4-Amino-3-(Trifluoromethyl)Phenyl]Acetamide Synonym
- Acetamide, N-[4-amino-3-(trifluoromethyl)phenyl]- Synonym
- m-Acetotoluidide, 4′-amino-α,α,α-trifluoro- Synonym
- N-[4-Amino-3-(trifluoromethyl)phenyl]acetamide Synonym
- α,α,α-Trifluoro-4′-amino-m-acetotoluidide Synonym
- 2-Amino-5-acetamidobenzotrifluoride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 218.18 g/mol | CAS Common Chemistry |
| 218.17799999999997 g/mol | RDKit | |
| 218.178 g/mol | RDKit | |
| Canonical SMILES | O=C(NC1=CC=C(N)C(=C1)C(F)(F)F)C | CAS Common Chemistry |
| InChI | InChI=1S/C9H9F3N2O/c1-5(15)14-6-2-3-8(13)7(4-6)9(10,11)12/h2-4H,13H2,1H3,(H,14,15) | CAS Common Chemistry |
| InChI Key | InChIKey=QMCLCXKXDXBQLB-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 118-119 °C | CAS Common Chemistry |
| Name | N-[4-Amino-3-(trifluoromethyl)phenyl]acetamide | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 58.61 Ų | RDKit |
| LogP | 2.8955 | RDKit |
| Molar Refractivity | 51.254200000000004 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2222 | RDKit |
| 0.22 | chempirical lib | |
| Exact Mass | 218.066697568 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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| 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 = 218.18 g/mol. Edit any field — others recompute live.
