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Molecule
8-(Trifluoromethyl)-4-Quinolinol
CAS: 23779-96-6 · C10H6F3NO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 23779-96-6
- Molecular Formula
- C10H6F3NO
- Molecular Mass
- 213.16 g/mol
Identifiers
CAS Registry Number
23779-96-6
SMILES
Oc1ccnc2c(C(F)(F)F)cccc12
InChI Key
UDRWADJLLWWJOE-UHFFFAOYSA-N
InChI
InChI=1S/C10H6F3NO/c11-10(12,13)7-3-1-2-6-8(15)4-5-14-9(6)7/h1-5H,(H,14,15)
Names and Synonyms
- 8-(Trifluoromethyl)-4-Quinolinol Systematic Name
- 4-Quinolinol, 8-(trifluoromethyl)- Synonym
- 8-(Trifluoromethyl)-4-quinolinol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 213.16 g/mol | CAS Common Chemistry |
| 213.158 g/mol | RDKit | |
| Canonical SMILES | FC(F)(F)C1=CC=CC2=C(O)C=CN=C21 | CAS Common Chemistry |
| InChI | InChI=1S/C10H6F3NO/c11-10(12,13)7-3-1-2-6-8(15)4-5-14-9(6)7/h1-5H,(H,14,15) | CAS Common Chemistry |
| InChI Key | InChIKey=UDRWADJLLWWJOE-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 8-(Trifluoromethyl)-4-quinolinol | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 33.120000000000005 Ų | RDKit |
| 33.12 Ų | RDKit | |
| 32.59 Ų | chempirical lib | |
| LogP | 2.959200000000001 | RDKit |
| 2.9592 | RDKit | |
| Molar Refractivity | 48.40980000000001 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1 | RDKit |
| Exact Mass | 213.040148472 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
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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.
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MW = 213.16 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H6F3NO.
