Back to Search
Molecule
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
Identifiers
CAS Registry Number
915416-45-4
SMILES
Nc1ccccc1-c1cc(F)c(F)c(F)c1
InChI Key
FTIKVBVUYPQUBF-UHFFFAOYSA-N
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
Names and Synonyms
- 2-(3,4,5-Trifluorophenyl)Aniline Synonym
- [1,1′-Biphenyl]-2-amine, 3′,4′,5′-trifluoro- Synonym
- 3′,4′,5′-Trifluoro[1,1′-biphenyl]-2-amine Synonym
- 3′,4′,5′-Trifluorobiphenyl-2-ylamine Synonym
- 2-(3,4,5-Trifluorophenyl)aniline Synonym
- 3,4,5-Trifluoro-2′-aminobiphenyl Synonym
- 3′,4′,5′-Trifluorobiphenyl-2-amine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 223.20 g/mol | CAS Common Chemistry |
| 223.19699999999995 g/mol | RDKit | |
| 223.197 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 |
| 3.3531 | RDKit | |
| Molar Refractivity | 56.1644 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 223.060883916 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Convert
Quick conversion
MW = 223.20 g/mol. Edit any field — others recompute live.
