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[2-Cyclopropyl-4-(4-Fluorophenyl)Quinolin-3-Yl]Methanol
CAS: 121660-11-5 | C19H16FNO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
121660-11-5
Molecular Formula:
C19H16FNO
Molecular Mass:
293.34 g/mol
Names and Synonyms:
[2-Cyclopropyl-4-(4-Fluorophenyl)Quinolin-3-Yl]Methanol
3-Quinolinemethanol, 2-cyclopropyl-4-(4-fluorophenyl)-
2-Cyclopropyl-4-(4-fluorophenyl)-3-quinolinemethanol
[2-Cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]methanol
2-Cyclopropyl-4-(4′-fluorophenyl) quinolyl-3-methanol
2-Cyclopropyl-3-(hydroxymethyl)-4-(4-fluorophenyl)quinoline
Identifiers:
SMILES:
OCc1c(C2CC2)nc2ccccc2c1-c1ccc(F)cc1
InChI:
InChI=1S/C19H16FNO/c20-14-9-7-12(8-10-14)18-15-3-1-2-4-17(15)21-19(13-5-6-13)16(18)11-22/h1-4,7-10,13,22H,5-6,11H2
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
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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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 293.34 g/mol | CAS Common Chemistry |
| 293.341 g/mol | RDKit | |
| 293.121592352 g/mol | RDKit | |
| Canonical SMILES | FC=1C=CC(=CC1)C=2C=3C=CC=CC3N=C(C2CO)C4CC4 | CAS Common Chemistry |
| InChI | InChI=1S/C19H16FNO/c20-14-9-7-12(8-10-14)18-15-3-1-2-4-17(15)21-19(13-5-6-13)16(18)11-22/h1-4,7-10,13,22H,5-6,11H2 | CAS Common Chemistry |
| InChI Key | InChIKey=FIZDBNPUFMDGFZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | [2-Cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]methanol | CAS Common Chemistry |
| Heavy Atom Count | 22 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 33.120000000000005 Ų | RDKit |
| LogP | 4.410600000000003 | RDKit |
| Molar Refractivity | 85.0348 | RDKit |
