Back to Search
Afloqualone
CAS: 56287-74-2 | C16H14FN3O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
56287-74-2
Molecular Formula:
C16H14FN3O
Molecular Mass:
283.31 g/mol
Names and Synonyms:
Afloqualone
4(3H)-Quinazolinone, 6-amino-2-(fluoromethyl)-3-(2-methylphenyl)-
6-Amino-2-(fluoromethyl)-3-(2-methylphenyl)-4(3H)-quinazolinone
H 495
Afloqualone
HQ 495
Arofuto
Aroft
6-Amino-2-(fluoromethyl)-3-(2-methylphenyl)quinazolin-4(3H)-one
Identifiers:
SMILES:
Cc1ccccc1-n1c(CF)nc2ccc(N)cc2c1=O
InChI:
InChI=1S/C16H14FN3O/c1-10-4-2-3-5-14(10)20-15(9-17)19-13-7-6-11(18)8-12(13)16(20)21/h2-8H,9,18H2,1H3
Key Properties
Melting Point
195-196 °C
CAS Common Chemistry
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 | 283.31 g/mol | CAS Common Chemistry |
| 283.30600000000004 g/mol | RDKit | |
| 283.112090288 g/mol | RDKit | |
| Canonical SMILES | O=C1C=2C=C(N)C=CC2N=C(N1C=3C=CC=CC3C)CF | CAS Common Chemistry |
| InChI | InChI=1S/C16H14FN3O/c1-10-4-2-3-5-14(10)20-15(9-17)19-13-7-6-11(18)8-12(13)16(20)21/h2-8H,9,18H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=VDOSWXIDETXFET-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 195-196 °C | CAS Common Chemistry |
| Name | Afloqualone | CAS Common Chemistry |
| Heavy Atom Count | 21 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 60.910000000000004 Ų | RDKit |
| LogP | 2.74582 | RDKit |
| Molar Refractivity | 81.30140000000002 | RDKit |
