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Molecule
Flucythrinate
CAS: 70124-77-5 · C26H23F2NO4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 70124-77-5
- Molecular Formula
- C26H23F2NO4
- Molecular Mass
- 451.47 g/mol
Identifiers
CAS Registry Number
70124-77-5
SMILES
CC(C)C(C(=O)OC(C#N)c1cccc(Oc2ccccc2)c1)c1ccc(OC(F)F)cc1
InChI Key
GBIHOLCMZGAKNG-UHFFFAOYSA-N
InChI
InChI=1S/C26H23F2NO4/c1-17(2)24(18-11-13-21(14-12-18)32-26(27)28)25(30)33-23(16-29)19-7-6-10-22(15-19)31-20-8-4-3-5-9-20/h3-15,17,23-24,26H,1-2H3
Names and Synonyms
- Flucythrinate Common Name
- Benzeneacetic acid, 4-(difluoromethoxy)-α-(1-methylethyl)-, cyano(3-phenoxyphenyl)methyl ester Synonym
- AC 222705 Synonym
- CyBolt Synonym
- Pay-Off Synonym
- Flucythrinate Synonym
- Fluorocythrin Synonym
- α-Cyano-3-phenoxybenzyl 2-[p-(difluoromethoxy)phenyl]isovalerate Synonym
- Flucythrinate I Synonym
- Flucythrinate II Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 451.47 g/mol | CAS Common Chemistry |
| 451.46900000000005 g/mol | RDKit | |
| 451.469 g/mol | RDKit | |
| Density | 1.19 g/cm³ | CAS Common Chemistry |
| 1.189 g/cm3 @ 22 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Flucythrinate | CAS Common Chemistry |
| Canonical SMILES | N#CC(OC(=O)C(C1=CC=C(OC(F)F)C=C1)C(C)C)C=2C=CC=C(OC=3C=CC=CC3)C2 | CAS Common Chemistry |
| InChI | InChI=1S/C26H23F2NO4/c1-17(2)24(18-11-13-21(14-12-18)32-26(27)28)25(30)33-23(16-29)19-7-6-10-22(15-19)31-20-8-4-3-5-9-20/h3-15,17,23-24,26H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=GBIHOLCMZGAKNG-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | <25 °C | CAS Common Chemistry |
| Name | Flucythrinate | CAS Common Chemistry |
| Heavy Atom Count | 33 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 9 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 68.55000000000001 Ų | RDKit |
| 68.55 Ų | RDKit | |
| LogP | 6.627980000000005 | RDKit |
| 6.628 | RDKit | |
| Molar Refractivity | 118.05700000000004 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2308 | RDKit |
| 0.23 | chempirical lib | |
| Exact Mass | 451.159514656 g/mol | RDKit |
| Boiling Point | 108 °C @ 0.35 Torr | CAS Common Chemistry |
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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100
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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
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MW = 451.47 g/mol; density = 1.190 g/mL. Edit any field — others recompute live.
