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Molecule
4-Cyano-3-(Trifluoromethyl)Aniline
CAS: 654-70-6 · C8H5F3N2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 654-70-6
- Molecular Formula
- C8H5F3N2
- Molecular Mass
- 186.14 g/mol
Identifiers
CAS Registry Number
654-70-6
SMILES
N#Cc1ccc(N)cc1C(F)(F)F
InChI Key
PMDYLCUKSLBUHO-UHFFFAOYSA-N
InChI
InChI=1S/C8H5F3N2/c9-8(10,11)7-3-6(13)2-1-5(7)4-12/h1-3H,13H2
Names and Synonyms
- 4-Cyano-3-(Trifluoromethyl)Aniline Synonym
- Benzonitrile, 4-amino-2-(trifluoromethyl)- Synonym
- o-Tolunitrile, 4-amino-α,α,α-trifluoro- Synonym
- 4-Amino-2-(trifluoromethyl)benzonitrile Synonym
- 4-Amino-α,α,α-trifluoro-o-tolunitrile Synonym
- 4-Cyano-3-(trifluoromethyl)aniline Synonym
- 5-Amino-2-cyanobenzotrifluoride Synonym
- 2-Trifluoromethyl-4-aminobenzonitrile Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 186.14 g/mol | CAS Common Chemistry |
| 186.13599999999997 g/mol | RDKit | |
| 186.136 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/4-Cyano-3-(trifluoromethyl)aniline | CAS Common Chemistry |
| Canonical SMILES | N#CC1=CC=C(N)C=C1C(F)(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C8H5F3N2/c9-8(10,11)7-3-6(13)2-1-5(7)4-12/h1-3H,13H2 | CAS Common Chemistry |
| InChI Key | InChIKey=PMDYLCUKSLBUHO-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4-Amino-2-(trifluoromethyl)benzonitrile | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 49.81 Ų | RDKit |
| LogP | 2.15928 | RDKit |
| 2.1593 | RDKit | |
| Molar Refractivity | 40.5714 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| 0.12 | chempirical lib | |
| Exact Mass | 186.04048282 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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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 = 186.14 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H5F3N2.
