CAS No.: 142459-58-3 — Flufenacet (氟噻草胺)

1. Primary Information

English name:	Flufenacet
CAS No.:	142459-58-3
Molecular formula:	C₁₄H₁₃F₄N₃O₂S
Molecular weight:	363.33 g/mol
SMILES:	CC(C)N(C1=CC=C(C=C1)F)C(=O)COC2=NN=C(S2)C(F)(F)F
Structural class:
Other identifiers:	flufenacet FOE 5043 FOE-5043 N-(4-fluorophenyl)-N-(1-methylethyl)-2-((5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl)oxy)acetamide

2. Suppliers & Pricing

Supplier	Pack size	Purity	Price (CNY)	Storage conditions	Lead time	Notes
Kehua Intelligence	1.2ml	100μg/ml in methylbenzene	208	2-8℃	in stock	-
Kehua Intelligence	1.2ml	1000μg/ml in methanol	624	2-8℃	in stock	-
Kehua Intelligence	100mg	98%	1200	2-8℃	in stock	-

3. Structures

3.1 2D structure

3.2 3D structure

-1 -2 -3 37 38 0 0 0 0 0 0 0999 V2000 3.6305 1.4791 0.0661 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.3864 -4.2017 0.0245 F 0 0 0 0 0 0 0 0 0 0 0 0 6.0319 -1.6774 -0.0919 F 0 0 0 0 0 0 0 0 0 0 0 0 6.3158 0.2244 -1.1067 F 0 0 0 0 0 0 0 0 0 0 0 0 6.3213 0.1436 1.0721 F 0 0 0 0 0 0 0 0 0 0 0 0 0.9571 1.5109 0.1042 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1326 3.0112 0.0683 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7242 1.2830 -0.0050 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0441 -0.5325 0.0091 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3219 -1.0628 -0.0290 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9148 2.1422 -0.0870 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8986 -0.1550 0.0026 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8021 1.8873 1.1242 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6565 1.8611 -1.3874 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4199 1.8104 0.0663 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2725 0.8171 0.0943 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0481 -0.7791 1.2117 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9028 -0.8098 -1.1996 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2147 -2.1640 1.2193 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0695 -2.1946 -1.1922 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2256 -2.8718 0.0173 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1046 0.7549 0.0586 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2418 -0.1220 -0.0049 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6994 -0.3544 -0.0349 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5930 3.1895 -0.0793 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6213 2.6152 1.1455 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2637 0.8947 1.1125 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2412 1.9978 2.0586 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9903 1.9525 -2.2520 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4671 2.5869 -1.5187 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1161 0.8678 -1.4085 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3491 0.2067 1.0005 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3236 0.1914 -0.8031 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0285 -0.2364 2.1512 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7708 -0.2907 -2.1433 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3334 -2.6917 2.1610 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0755 -2.7461 -2.1278 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 1 23 1 0 0 0 0 2 21 1 0 0 0 0 3 24 1 0 0 0 0 4 24 1 0 0 0 0 5 24 1 0 0 0 0 6 16 1 0 0 0 0 6 22 1 0 0 0 0 7 15 2 0 0 0 0 8 11 1 0 0 0 0 8 12 1 0 0 0 0 8 15 1 0 0 0 0 9 10 1 0 0 0 0 9 22 2 0 0 0 0 10 23 2 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 11 25 1 0 0 0 0 12 17 2 0 0 0 0 12 18 1 0 0 0 0 13 26 1 0 0 0 0 13 27 1 0 0 0 0 13 28 1 0 0 0 0 14 29 1 0 0 0 0 14 30 1 0 0 0 0 14 31 1 0 0 0 0 15 16 1 0 0 0 0 16 32 1 0 0 0 0 16 33 1 0 0 0 0 17 19 1 0 0 0 0 17 34 1 0 0 0 0 18 20 2 0 0 0 0 18 35 1 0 0 0 0 19 21 2 0 0 0 0 19 36 1 0 0 0 0 20 21 1 0 0 0 0 20 37 1 0 0 0 0 23 24 1 0 0 0 0

4. International Nomenclature & Identifiers

4.1 IUPAC Name

N-(4-fluorophenyl)-N-propan-2-yl-2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]oxy]acetamide

4.2 InChI

InChI=1S/C14H13F4N3O2S/c1-8(2)21(10-5-3-9(15)4-6-10)11(22)7-23-13-20-19-12(24-13)14(16,17)18/h3-6,8H,7H2,1-2H3

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)