CAS No.: 68694-11-1 — Triflumizole (氟菌唑)

1. Primary Information

English name:	Triflumizole
CAS No.:	68694-11-1
Molecular formula:	C₁₅H₁₅ClF₃N₃O
Molecular weight:	345.75 g/mol
SMILES:	CCCOCC(=NC1=C(C=C(C=C1)Cl)C(F)(F)F)N2C=CN=C2
Structural class:
Other identifiers:	1-(1-((4-chloro-2-(trifluoromethyl)phenyl)imino)-2-propoxyethyl)-1H-imidazole triflumizol triflumizole trifumin

2. Suppliers & Pricing

Supplier	Pack size	Purity	Price (CNY)	Storage conditions	Lead time	Notes
Kehua Intelligence	1.2ml	1000μg/ml in 乙腈	312	-20℃	in stock	-
Kehua Intelligence	1ml	100μg/ml in 乙腈	152	2-8℃	in stock	-

3. Structures

3.1 2D structure

3.2 3D structure

-1 -2 -3 38 39 0 0 0 0 0 0 0999 V2000 5.2571 1.3290 -0.5415 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.6034 -2.3478 1.9373 F 0 0 0 0 0 0 0 0 0 0 0 0 0.5447 -1.6687 1.8735 F 0 0 0 0 0 0 0 0 0 0 0 0 1.2509 -3.1272 0.4234 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.3664 1.9627 0.0616 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4654 -1.0036 -0.3150 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1983 -0.9186 -0.8985 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0284 -2.3640 -0.9829 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1735 -0.4083 -0.2048 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0489 0.7673 0.7464 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2653 3.1016 0.9102 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0973 -0.3959 -0.8033 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6400 4.3425 0.1145 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9978 -0.8874 0.1417 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4831 0.6291 -1.6670 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2841 -0.3542 0.2230 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5516 -0.5976 0.3551 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5403 5.6033 0.9541 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7582 -2.0475 -1.1026 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6074 -1.9846 1.0774 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7694 1.1625 -1.5858 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6700 0.6708 -0.6409 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5290 -1.4635 -0.0761 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0241 0.8390 1.1234 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6750 0.6391 1.6339 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2378 3.1885 1.2827 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9431 2.9839 1.7639 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9876 4.4274 -0.7629 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6587 4.2347 -0.2770 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7887 1.0198 -2.4064 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9917 -0.7320 0.9571 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6133 0.2314 1.0444 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5199 5.7500 1.3222 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8151 6.4790 0.3578 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2131 5.5547 1.8162 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0529 -2.5584 -1.7448 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0560 1.9612 -2.2651 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5687 -1.4814 0.2167 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 2 20 1 0 0 0 0 3 20 1 0 0 0 0 4 20 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 6 9 1 0 0 0 0 6 17 1 0 0 0 0 6 19 1 0 0 0 0 7 9 2 0 0 0 0 7 12 1 0 0 0 0 8 19 2 0 0 0 0 8 23 1 0 0 0 0 9 10 1 0 0 0 0 10 24 1 0 0 0 0 10 25 1 0 0 0 0 11 13 1 0 0 0 0 11 26 1 0 0 0 0 11 27 1 0 0 0 0 12 14 2 0 0 0 0 12 15 1 0 0 0 0 13 18 1 0 0 0 0 13 28 1 0 0 0 0 13 29 1 0 0 0 0 14 16 1 0 0 0 0 14 20 1 0 0 0 0 15 21 2 0 0 0 0 15 30 1 0 0 0 0 16 22 2 0 0 0 0 16 31 1 0 0 0 0 17 23 2 0 0 0 0 17 32 1 0 0 0 0 18 33 1 0 0 0 0 18 34 1 0 0 0 0 18 35 1 0 0 0 0 19 36 1 0 0 0 0 21 22 1 0 0 0 0 21 37 1 0 0 0 0 23 38 1 0 0 0 0

4. International Nomenclature & Identifiers

4.1 IUPAC Name

N-[4-chloro-2-(trifluoromethyl)phenyl]-1-imidazol-1-yl-2-propoxyethanimine

4.2 InChI

InChI=1S/C15H15ClF3N3O/c1-2-7-23-9-14(22-6-5-20-10-22)21-13-4-3-11(16)8-12(13)15(17,18)19/h3-6,8,10H,2,7,9H2,1H3

1. Primary Information

2. Suppliers & Pricing

3. Structures

3.1 2D structure

3.2 3D structure

4. International Nomenclature & Identifiers

4.1 IUPAC Name

4.2 InChI

4.3 InChIKey

4.4 Canonical SMILES

4.5 Isomeric SMILES

4.6 SDF file

5. Spectroscopic data

5.1 ¹³C nuclear magnetic resonance (¹³C NMR)

5.2 ¹H nuclear magnetic resonance (¹H NMR)

5.3 Mass spectrometry (MS)

5.4 Infrared spectroscopy (IR)

5.5 Ultraviolet/visible spectroscopy (UV/Vis)

1. Primary Information

2. Suppliers & Pricing

3. Structures

3.1 2D structure

3.2 3D structure

4. International Nomenclature & Identifiers

4.1 IUPAC Name

4.2 InChI

4.3 InChIKey

4.4 Canonical SMILES

4.5 Isomeric SMILES

4.6 SDF file

5. Spectroscopic data

5.1 13C nuclear magnetic resonance (13C NMR)

5.2 1H nuclear magnetic resonance (1H NMR)

5.3 Mass spectrometry (MS)

5.4 Infrared spectroscopy (IR)

5.5 Ultraviolet/visible spectroscopy (UV/Vis)

5.1 ¹³C nuclear magnetic resonance (¹³C NMR)

5.2 ¹H nuclear magnetic resonance (¹H NMR)