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Molecule
4-(Trifluoromethoxy)Aniline
CAS: 461-82-5 · C7H6F3NO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 461-82-5
- Molecular Formula
- C7H6F3NO
- Molecular Mass
- 177.13 g/mol
Identifiers
CAS Registry Number
461-82-5
SMILES
Nc1ccc(OC(F)(F)F)cc1
InChI Key
XUJFOSLZQITUOI-UHFFFAOYSA-N
InChI
InChI=1S/C7H6F3NO/c8-7(9,10)12-6-3-1-5(11)2-4-6/h1-4H,11H2
Names and Synonyms
- 4-(Trifluoromethoxy)Aniline Systematic Name
- Benzenamine, 4-(trifluoromethoxy)- Synonym
- p-Anisidine, α,α,α-trifluoro- Synonym
- 4-(Trifluoromethoxy)benzenamine Synonym
- p-(Trifluoromethoxy)aniline Synonym
- 4-(Trifluoromethoxy)aniline Synonym
- α,α,α-Trifluoro-p-anisidine Synonym
- p-Trifluoromethoxyphenylamine Synonym
- (4-(Trifluoromethoxy)phenyl)amine Synonym
- 4-Trifluoromethoxybenzeneamine Synonym
- 1-Amino-4-(trifluoromethoxy)benzene Synonym
- 4-[(Trifluoromethyl)oxy]aniline Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 177.13 g/mol | CAS Common Chemistry |
| 177.125 g/mol | RDKit | |
| Canonical SMILES | FC(F)(F)OC1=CC=C(N)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H6F3NO/c8-7(9,10)12-6-3-1-5(11)2-4-6/h1-4H,11H2 | CAS Common Chemistry |
| InChI Key | InChIKey=XUJFOSLZQITUOI-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4-(Trifluoromethoxy)aniline | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 35.25 Ų | RDKit |
| LogP | 2.1673999999999998 | RDKit |
| 2.1674 | RDKit | |
| Molar Refractivity | 37.53740000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 177.040148472 g/mol | RDKit |
| Boiling Point | 73-75 °C @ 10 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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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 = 177.13 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H6F3NO.
