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Molecule
4-(Trifluoromethyl)-2-Quinolinecarboxylic Acid
CAS: 588702-67-4 · C11H6F3NO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 588702-67-4
- Molecular Formula
- C11H6F3NO2
- Molecular Mass
- 241.17 g/mol
Identifiers
CAS Registry Number
588702-67-4
SMILES
O=C(O)c1cc(C(F)(F)F)c2ccccc2n1
InChI Key
YGGNZDRZJWUYRO-UHFFFAOYSA-N
InChI
InChI=1S/C11H6F3NO2/c12-11(13,14)7-5-9(10(16)17)15-8-4-2-1-3-6(7)8/h1-5H,(H,16,17)
Names and Synonyms
- 4-(Trifluoromethyl)-2-Quinolinecarboxylic Acid Systematic Name
- 2-Quinolinecarboxylic acid, 4-(trifluoromethyl)- Synonym
- 4-(Trifluoromethyl)-2-quinolinecarboxylic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 241.17 g/mol | CAS Common Chemistry |
| 241.168 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C=1N=C2C=CC=CC2=C(C1)C(F)(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C11H6F3NO2/c12-11(13,14)7-5-9(10(16)17)15-8-4-2-1-3-6(7)8/h1-5H,(H,16,17) | CAS Common Chemistry |
| InChI Key | InChIKey=YGGNZDRZJWUYRO-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 142-143 °C @ Solvent: Chloroform, Methanol | CAS Common Chemistry |
| Name | 4-(Trifluoromethyl)-2-quinolinecarboxylic acid | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 50.19 Ų | RDKit |
| 49.66 Ų | chempirical lib | |
| LogP | 2.9518000000000004 | RDKit |
| 2.9518 | RDKit | |
| Molar Refractivity | 53.70430000000001 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0909 | RDKit |
| 0.09 | chempirical lib | |
| Exact Mass | 241.035063092 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
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4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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.
External Resources
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MW = 241.17 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C11H6F3NO2.
