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Molecule
1-(4-Aminophenyl)-2,2,2-Trifluoroethanone
CAS: 23516-79-2 · C8H6F3NO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 23516-79-2
- Molecular Formula
- C8H6F3NO
- Molecular Mass
- 189.14 g/mol
Identifiers
CAS Registry Number
23516-79-2
SMILES
Nc1ccc(C(=O)C(F)(F)F)cc1
InChI Key
GHGLSQSKVJUUNZ-UHFFFAOYSA-N
InChI
InChI=1S/C8H6F3NO/c9-8(10,11)7(13)5-1-3-6(12)4-2-5/h1-4H,12H2
Names and Synonyms
- 1-(4-Aminophenyl)-2,2,2-Trifluoroethanone Systematic Name
- Ethanone, 1-(4-aminophenyl)-2,2,2-trifluoro- Synonym
- Acetophenone, 4′-amino-2,2,2-trifluoro- Synonym
- 1-(4-Aminophenyl)-2,2,2-trifluoroethanone Synonym
- 4′-Amino-2,2,2-trifluoroacetophenone Synonym
- p-(Trifluoroacetyl)aniline Synonym
- 4-Trifluoroacetylaniline Synonym
- 4-Aminophenyl trifluoromethyl ketone Synonym
- 1-(4-Aminophenyl)-2,2,2-trifluoroethan-1-one Synonym
- 1-(4-Aminophenyl)-2,2,2-trifluoro-1-ethanone Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 189.14 g/mol | CAS Common Chemistry |
| 189.136 g/mol | RDKit | |
| Canonical SMILES | O=C(C1=CC=C(N)C=C1)C(F)(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C8H6F3NO/c9-8(10,11)7(13)5-1-3-6(12)4-2-5/h1-4H,12H2 | CAS Common Chemistry |
| InChI Key | InChIKey=GHGLSQSKVJUUNZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 87 °C | CAS Common Chemistry |
| Name | 1-(4-Aminophenyl)-2,2,2-trifluoroethanone | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 43.09 Ų | RDKit |
| LogP | 2.0138 | RDKit |
| 1.97 | chempirical lib | |
| Molar Refractivity | 41.239900000000006 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| 0.12 | chempirical lib | |
| Exact Mass | 189.040148472 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.
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MW = 189.14 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H6F3NO.
