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Molecule
Flubenzimine
CAS: 37893-02-0 · C17H10F6N4S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 37893-02-0
- Molecular Formula
- C17H10F6N4S
- Molecular Mass
- 416.35 g/mol
Identifiers
CAS Registry Number
37893-02-0
SMILES
FC(F)(F)N=C1SC(=Nc2ccccc2)N(c2ccccc2)C1=NC(F)(F)F
InChI Key
IZFZCMFMJKDHJZ-UHFFFAOYSA-N
InChI
InChI=1S/C17H10F6N4S/c18-16(19,20)25-13-14(26-17(21,22)23)28-15(24-11-7-3-1-4-8-11)27(13)12-9-5-2-6-10-12/h1-10H
Names and Synonyms
- Flubenzimine Synonym
- Benzenamine, N-[3-phenyl-4,5-bis[(trifluoromethyl)imino]-2-thiazolidinylidene]- Synonym
- N-[3-Phenyl-4,5-bis[(trifluoromethyl)imino]-2-thiazolidinylidene]benzenamine Synonym
- Flubenzimine Synonym
- Cropotex Synonym
- SLJ 0312 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 416.35 g/mol | CAS Common Chemistry |
| 416.3500000000001 g/mol | RDKit | |
| 416.343 g/mol | chempirical lib | |
| Canonical SMILES | FC(F)(F)N=C1SC(=NC=2C=CC=CC2)N(C=3C=CC=CC3)C1=NC(F)(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C17H10F6N4S/c18-16(19,20)25-13-14(26-17(21,22)23)28-15(24-11-7-3-1-4-8-11)27(13)12-9-5-2-6-10-12/h1-10H | CAS Common Chemistry |
| InChI Key | InChIKey=IZFZCMFMJKDHJZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 118 °C | CAS Common Chemistry |
| Name | Flubenzimine | CAS Common Chemistry |
| Heavy Atom Count | 28 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 40.32 Ų | RDKit |
| LogP | 5.764100000000004 | RDKit |
| 5.7641 | RDKit | |
| Molar Refractivity | 97.02900000000002 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1176 | RDKit |
| 0.12 | chempirical lib | |
| Exact Mass | 416.05303664 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
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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 = 416.35 g/mol. Edit any field — others recompute live.
