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2-(3,4,5-Trifluorophenyl)Aniline
CAS: 915416-45-4 | C12H8F3N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
915416-45-4
Molecular Formula:
C12H8F3N
Molecular Mass:
223.20 g/mol
Names and Synonyms:
2-(3,4,5-Trifluorophenyl)Aniline
[1,1′-Biphenyl]-2-amine, 3′,4′,5′-trifluoro-
3′,4′,5′-Trifluoro[1,1′-biphenyl]-2-amine
3′,4′,5′-Trifluorobiphenyl-2-ylamine
2-(3,4,5-Trifluorophenyl)aniline
3,4,5-Trifluoro-2′-aminobiphenyl
3′,4′,5′-Trifluorobiphenyl-2-amine
Identifiers:
SMILES:
Nc1ccccc1-c1cc(F)c(F)c(F)c1
InChI:
InChI=1S/C12H8F3N/c13-9-5-7(6-10(14)12(9)15)8-3-1-2-4-11(8)16/h1-6H,16H2
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 223.20 g/mol | CAS Common Chemistry |
| 223.19699999999995 g/mol | RDKit | |
| 223.060883916 g/mol | RDKit | |
| Canonical SMILES | FC1=CC(=CC(F)=C1F)C=2C=CC=CC2N | CAS Common Chemistry |
| InChI | InChI=1S/C12H8F3N/c13-9-5-7(6-10(14)12(9)15)8-3-1-2-4-11(8)16/h1-6H,16H2 | CAS Common Chemistry |
| InChI Key | InChIKey=FTIKVBVUYPQUBF-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-(3,4,5-Trifluorophenyl)aniline | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 26.02 Ų | RDKit |
| LogP | 3.3531000000000013 | RDKit |
| Molar Refractivity | 56.1644 | RDKit |
