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4-Chloro-6-Fluoro-2-(Trifluoromethyl)Quinoline
CAS: 59611-55-1 | C10H4ClF4N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
59611-55-1
Molecular Formula:
C10H4ClF4N
Molecular Mass:
249.59 g/mol
Names and Synonyms:
4-Chloro-6-Fluoro-2-(Trifluoromethyl)Quinoline
Quinoline, 4-chloro-6-fluoro-2-(trifluoromethyl)-
4-Chloro-6-fluoro-2-(trifluoromethyl)quinoline
4-Chloro-6-fluoro-2-trifluoromethylquinoline
Identifiers:
SMILES:
Fc1ccc2nc(C(F)(F)F)cc(Cl)c2c1
InChI:
InChI=1S/C10H4ClF4N/c11-7-4-9(10(13,14)15)16-8-2-1-5(12)3-6(7)8/h1-4H
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 |
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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 | 249.59 g/mol | CAS Common Chemistry |
| 249.594 g/mol | RDKit | |
| 248.996839688 g/mol | RDKit | |
| Canonical SMILES | FC=1C=CC=2N=C(C=C(Cl)C2C1)C(F)(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C10H4ClF4N/c11-7-4-9(10(13,14)15)16-8-2-1-5(12)3-6(7)8/h1-4H | CAS Common Chemistry |
| InChI Key | InChIKey=BLIVSENQFPJREV-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4-Chloro-6-fluoro-2-(trifluoromethyl)quinoline | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 12.89 Ų | RDKit |
| LogP | 4.046100000000001 | RDKit |
| Molar Refractivity | 51.713000000000015 | RDKit |
