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Molecule
4-Hydroxy-6-(Trifluoromethoxy)-3-Quinolinecarboxylic Acid
CAS: 175203-86-8 · C11H6F3NO4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 175203-86-8
- Molecular Formula
- C11H6F3NO4
- Molecular Mass
- 273.17 g/mol
Identifiers
CAS Registry Number
175203-86-8
SMILES
O=C(O)c1c[nH]c2ccc(OC(F)(F)F)cc2c1=O
InChI Key
GSUDZUNGTZIKPY-UHFFFAOYSA-N
InChI
InChI=1S/C11H6F3NO4/c12-11(13,14)19-5-1-2-8-6(3-5)9(16)7(4-15-8)10(17)18/h1-4H,(H,15,16)(H,17,18)
Names and Synonyms
- 4-Hydroxy-6-(Trifluoromethoxy)-3-Quinolinecarboxylic Acid Systematic Name
- 3-Quinolinecarboxylic acid, 4-hydroxy-6-(trifluoromethoxy)- Synonym
- 4-Hydroxy-6-(trifluoromethoxy)-3-quinolinecarboxylic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 273.17 g/mol | CAS Common Chemistry |
| 273.166 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1=CN=C2C=CC(OC(F)(F)F)=CC2=C1O | CAS Common Chemistry |
| InChI | InChI=1S/C11H6F3NO4/c12-11(13,14)19-5-1-2-8-6(3-5)9(16)7(4-15-8)10(17)18/h1-4H,(H,15,16)(H,17,18) | CAS Common Chemistry |
| InChI Key | InChIKey=GSUDZUNGTZIKPY-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4-Hydroxy-6-(trifluoromethoxy)-3-quinolinecarboxylic acid | CAS Common Chemistry |
| Heavy Atom Count | 19 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 79.38999999999999 Ų | RDKit |
| 79.39 Ų | RDKit | |
| 75.6 Ų | chempirical lib | |
| LogP | 2.1248999999999993 | RDKit |
| 2.1249 | RDKit | |
| Molar Refractivity | 58.21099999999999 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0909 | RDKit |
| 0.09 | chempirical lib | |
| Exact Mass | 273.024892332 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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20
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| 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 = 273.17 g/mol. Edit any field — others recompute live.
