Back to Search
Molecule
2,8-Bis(Trifluoromethyl)-4-Hydroxyquinoline
CAS: 35853-41-9 · C11H5F6NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 35853-41-9
- Molecular Formula
- C11H5F6NO
- Molecular Mass
- 281.15 g/mol
Identifiers
CAS Registry Number
35853-41-9
SMILES
Oc1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12
InChI Key
JIWHKBAFGFPZKM-UHFFFAOYSA-N
InChI
InChI=1S/C11H5F6NO/c12-10(13,14)6-3-1-2-5-7(19)4-8(11(15,16)17)18-9(5)6/h1-4H,(H,18,19)
Names and Synonyms
- 2,8-Bis(Trifluoromethyl)-4-Hydroxyquinoline Systematic Name
- 4-Quinolinol, 2,8-bis(trifluoromethyl)- Synonym
- 2,8-Bis(trifluoromethyl)-4-quinolinol Synonym
- 2,8-Bis(trifluoromethyl)-4-hydroxyquinoline Synonym
- 2,8-Bis(Trifluoromethyl)-4-quinolinol Synonym
- 4-Hydroxy-2,8-bis(trifluoromethyl)quinoline Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 281.15 g/mol | CAS Common Chemistry |
| 281.155 g/mol | RDKit | |
| Canonical SMILES | FC(F)(F)C1=NC2=C(C=CC=C2C(F)(F)F)C(O)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C11H5F6NO/c12-10(13,14)6-3-1-2-5-7(19)4-8(11(15,16)17)18-9(5)6/h1-4H,(H,18,19) | CAS Common Chemistry |
| InChI Key | InChIKey=JIWHKBAFGFPZKM-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2,8-Bis(trifluoromethyl)-4-hydroxyquinoline | CAS Common Chemistry |
| Heavy Atom Count | 19 | 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 | 3.9780000000000015 | RDKit |
| 3.978 | RDKit | |
| Molar Refractivity | 53.41180000000001 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1818 | RDKit |
| 0.18 | chempirical lib | |
| Exact Mass | 281.0275331 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 = 281.15 g/mol. Edit any field — others recompute live.
