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Molecule
Afloqualone
CAS: 56287-74-2 · C16H14FN3O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 56287-74-2
- Molecular Formula
- C16H14FN3O
- Molecular Mass
- 283.31 g/mol
Identifiers
CAS Registry Number
56287-74-2
SMILES
Cc1ccccc1-n1c(CF)nc2ccc(N)cc2c1=O
InChI Key
VDOSWXIDETXFET-UHFFFAOYSA-N
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
Names and Synonyms
- Afloqualone Synonym
- 4(3H)-Quinazolinone, 6-amino-2-(fluoromethyl)-3-(2-methylphenyl)- Synonym
- 6-Amino-2-(fluoromethyl)-3-(2-methylphenyl)-4(3H)-quinazolinone Synonym
- H 495 Synonym
- Afloqualone Synonym
- HQ 495 Synonym
- Arofuto Synonym
- Aroft Synonym
- 6-Amino-2-(fluoromethyl)-3-(2-methylphenyl)quinazolin-4(3H)-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Name | Afloqualone | CAS Common Chemistry |
| InChI Key | InChIKey=VDOSWXIDETXFET-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 195-196 °C | CAS Common Chemistry |
| Molecular Mass | 283.31 g/mol | CAS Common Chemistry |
| 283.30600000000004 g/mol | RDKit | |
| 283.306 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 |
| Heavy Atom Count | 21 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| 3 | RDKit | |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 60.910000000000004 Ų | RDKit |
| 60.91 Ų | RDKit | |
| LogP | 2.74582 | RDKit |
| 2.7458 | RDKit | |
| Molar Refractivity | 81.30140000000002 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| 0.12 | chempirical lib | |
| Exact Mass | 283.112090288 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 283.31 g/mol. Edit any field — others recompute live.
