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(2E)-3-[2-Cyclopropyl-4-(4-Fluorophenyl)-3-Quinolinyl]-2-Propenenitrile
CAS: 256431-72-8 | C21H15FN2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
256431-72-8
Molecular Formula:
C21H15FN2
Molecular Mass:
314.36 g/mol
Names and Synonyms:
(2E)-3-[2-Cyclopropyl-4-(4-Fluorophenyl)-3-Quinolinyl]-2-Propenenitrile
2-Propenenitrile, 3-[2-cyclopropyl-4-(4-fluorophenyl)-3-quinolinyl]-, (2E)-
(2E)-3-[2-Cyclopropyl-4-(4-fluorophenyl)-3-quinolinyl]-2-propenenitrile
Identifiers:
SMILES:
N#C/C=C/c1c(C2CC2)nc2ccccc2c1-c1ccc(F)cc1
InChI:
InChI=1S/C21H15FN2/c22-16-11-9-14(10-12-16)20-17-4-1-2-6-19(17)24-21(15-7-8-15)18(20)5-3-13-23/h1-6,9-12,15H,7-8H2/b5-3+
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 314.36 g/mol | CAS Common Chemistry |
| 314.363 g/mol | RDKit | |
| 314.1219267 g/mol | RDKit | |
| Canonical SMILES | N#CC=CC=1C(=NC=2C=CC=CC2C1C=3C=CC(F)=CC3)C4CC4 | CAS Common Chemistry |
| InChI | InChI=1S/C21H15FN2/c22-16-11-9-14(10-12-16)20-17-4-1-2-6-19(17)24-21(15-7-8-15)18(20)5-3-13-23/h1-6,9-12,15H,7-8H2/b5-3+ | CAS Common Chemistry |
| InChI Key | InChIKey=BFDPBLWCXIOOLM-HWKANZROSA-N | CAS Common Chemistry |
| Name | (2E)-3-[2-Cyclopropyl-4-(4-fluorophenyl)-3-quinolinyl]-2-propenenitrile | CAS Common Chemistry |
| Heavy Atom Count | 24 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| 4 | chempirical lib | |
| Aromatic Ring Count | 3 | RDKit |
| 2 | chempirical lib | |
| Topological Polar Surface Area | 36.68 Ų | RDKit |
| 24.36 Ų | chempirical lib | |
| LogP | 5.455080000000003 | RDKit |
| 5.4551 | RDKit | |
| 3.32 | chempirical lib | |
| Molar Refractivity | 93.75900000000003 | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| 0.14 | chempirical lib |
