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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
Names and Synonyms:
Flubenzimine
Benzenamine, N-[3-phenyl-4,5-bis[(trifluoromethyl)imino]-2-thiazolidinylidene]-
N-[3-Phenyl-4,5-bis[(trifluoromethyl)imino]-2-thiazolidinylidene]benzenamine
Flubenzimine
Cropotex
SLJ 0312
Identifiers:
SMILES:
FC(F)(F)N=C1SC(=Nc2ccccc2)N(c2ccccc2)C1=NC(F)(F)F
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
Key Properties
Melting Point
118 °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 | 416.35 g/mol | CAS Common Chemistry |
| 416.3500000000001 g/mol | RDKit | |
| 416.05303664 g/mol | RDKit | |
| 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 |
| Molar Refractivity | 97.02900000000002 | RDKit |
