Back to Search
Molecule
2-Chloro-3,5-Bis(Trifluoromethyl)Benzenamine
CAS: 201593-90-0 · C8H4ClF6N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 201593-90-0
- Molecular Formula
- C8H4ClF6N
- Molecular Mass
- 263.57 g/mol
Identifiers
CAS Registry Number
201593-90-0
SMILES
Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1Cl
InChI Key
JKUFETFGEJPHEM-UHFFFAOYSA-N
InChI
InChI=1S/C8H4ClF6N/c9-6-4(8(13,14)15)1-3(2-5(6)16)7(10,11)12/h1-2H,16H2
Names and Synonyms
- 2-Chloro-3,5-Bis(Trifluoromethyl)Benzenamine Systematic Name
- Benzenamine, 2-chloro-3,5-bis(trifluoromethyl)- Synonym
- 2-Chloro-3,5-bis(trifluoromethyl)benzenamine Synonym
- 2-Chloro-3,5-bis(trifluoromethyl)aniline Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 263.57 g/mol | CAS Common Chemistry |
| 263.568 g/mol | RDKit | |
| 263.565 g/mol | chempirical lib | |
| Canonical SMILES | FC(F)(F)C1=CC(N)=C(Cl)C(=C1)C(F)(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C8H4ClF6N/c9-6-4(8(13,14)15)1-3(2-5(6)16)7(10,11)12/h1-2H,16H2 | CAS Common Chemistry |
| InChI Key | InChIKey=JKUFETFGEJPHEM-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-Chloro-3,5-bis(trifluoromethyl)benzenamine | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 26.02 Ų | RDKit |
| LogP | 3.9598000000000004 | RDKit |
| 3.9598 | RDKit | |
| 3.99 | chempirical lib | |
| Molar Refractivity | 45.86840000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 262.993646128 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 = 263.57 g/mol. Edit any field — others recompute live.
