CAS No.: 108605-62-5 — Teriflunomide (2-氰基-3-羟基-N-(4-三氟甲基苯基)巴豆酰胺)

1. Primary Information

English name:	Teriflunomide
CAS No.:	108605-62-5
Molecular formula:	C₁₂H₉F₃N₂O₂
Molecular weight:	270.21 g/mol
SMILES:	CC(=C(C#N)C(=O)NC1=CC=C(C=C1)C(F)(F)F)O
Structural class:
Other identifiers:	(2Z)-2-cyano-3-hydroxy-N-(4-(trifluoromethyl)phenyl)-2-butenamide (Z)-2-cyano-3-hydroxy-N-(4-(trifluoromethyl)phenyl)-2-butenamide 2-cyano-3-hydroxy-N-(4-(trifluoromethyl)phenyl)-2-butenamide 2-hydroxyethylidene-cyanoacetic acid-4-trifluoromethyl anilide A 1726

2. Suppliers & Pricing

Supplier	Pack size	Purity	Price (CNY)	Storage conditions	Lead time	Notes
Kehua Intelligence	25mg	97%	112	-20℃	in stock	-
Kehua Intelligence	100mg	97%	224	-20℃	in stock	-
Kehua Intelligence	250mg	97%	320	-20℃	in stock	-
Kehua Intelligence	1g	97%	800	-20℃	in stock	-

3. Structures

3.1 2D structure

3.2 3D structure

-1 -2 -3 28 28 0 0 0 0 0 0 0999 V2000 -4.9881 -1.0954 0.8223 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.2225 1.0322 0.4401 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.1597 -0.3641 -1.2182 F 0 0 0 0 0 0 0 0 0 0 0 0 1.8193 -1.2790 1.1882 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8654 -2.0718 -0.7584 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0823 0.4341 -0.2340 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1583 2.5117 0.7166 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3271 0.3033 -0.1782 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1028 0.0469 -0.0685 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9056 -0.6787 0.6262 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1364 1.1571 -0.9277 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2934 -0.8069 0.6809 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5243 1.0288 -0.8728 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5869 -0.0901 -0.0090 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0283 -0.3387 0.4283 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4385 0.0970 0.1246 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2873 -0.7921 -0.4315 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7261 -0.5221 -0.7777 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8413 1.4280 0.4486 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3478 -1.3742 1.2369 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6985 1.9265 -1.5584 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7254 -1.5773 1.3138 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1469 1.6985 -1.4602 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4191 1.1769 -0.8431 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3736 -1.2230 -0.2404 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0559 0.4898 -0.5290 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8824 -0.6675 -1.8517 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9272 -2.1850 -0.5395 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 2 14 1 0 0 0 0 3 14 1 0 0 0 0 4 15 2 0 0 0 0 5 17 1 0 0 0 0 5 28 1 0 0 0 0 6 8 1 0 0 0 0 6 15 1 0 0 0 0 6 24 1 0 0 0 0 7 19 3 0 0 0 0 8 10 2 0 0 0 0 8 11 1 0 0 0 0 9 12 2 0 0 0 0 9 13 1 0 0 0 0 9 14 1 0 0 0 0 10 12 1 0 0 0 0 10 20 1 0 0 0 0 11 13 2 0 0 0 0 11 21 1 0 0 0 0 12 22 1 0 0 0 0 13 23 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 19 1 0 0 0 0 17 18 1 0 0 0 0 18 25 1 0 0 0 0 18 26 1 0 0 0 0 18 27 1 0 0 0 0

4. International Nomenclature & Identifiers

4.1 IUPAC Name

(Z)-2-cyano-3-hydroxy-N-[4-(trifluoromethyl)phenyl]but-2-enamide

4.2 InChI

InChI=1S/C12H9F3N2O2/c1-7(18)10(6-16)11(19)17-9-4-2-8(3-5-9)12(13,14)15/h2-5,18H,1H3,(H,17,19)/b10-7-

4.3 InChIKey

UTNUDOFZCWSZMS-YFHOEESVSA-N

4.4 Canonical SMILES

CC(=C(C#N)C(=O)NC1=CC=C(C=C1)C(F)(F)F)O

4.5 Isomeric SMILES

C/C(=C(\C#N)/C(=O)NC1=CC=C(C=C1)C(F)(F)F)/O

4.6 SDF file

Coming soon

5. Spectroscopic data

5.1 ¹³C nuclear magnetic resonance (¹³C NMR)

5.2 ¹H nuclear magnetic resonance (¹H NMR)

5.3 Mass spectrometry (MS)

Coming soon

5.4 Infrared spectroscopy (IR)

Coming soon

5.5 Ultraviolet/visible spectroscopy (UV/Vis)

Coming soon

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)