CAS 830346-47-9

Chemistry, 3 End Use API, 4 Related Intermediates

Manufacturers/Suppliers

3 Suppliers

3 Suppliers

Also known as: 830346-47-9, 1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-6-methylpyrimidine-2,4-dione, 1-[2-fluoro-6-(trifluoromethyl)benzyl]-6-methylpyrimidine-2,4(1h,3h)-dione, T74u83wsc9, 1-(2-fluoro-6-trifluoromethyl-benzyl)-6-methyl-1h-pyrimidine-2,4-dione, Mfcd12546645

Molecular Formula

C₁₃H₁₀F₄N₂O₂

Molecular Weight

302.22 g/mol

InChI Key

IJRKKZXPXBTHER-UHFFFAOYSA-N

FDA UNII

T74U83WSC9

1 2D Structure

CAS 830346-47-9

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-6-methylpyrimidine-2,4-dione

2.1.2 InChI

InChI=1S/C13H10F4N2O2/c1-7-5-11(20)18-12(21)19(7)6-8-9(13(15,16)17)3-2-4-10(8)14/h2-5H,6H2,1H3,(H,18,20,21)

2.1.3 InChI Key

IJRKKZXPXBTHER-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CC1=CC(=O)NC(=O)N1CC2=C(C=CC=C2F)C(F)(F)F

2.2 Other Identifiers

2.2.1 UNII

T74U83WSC9

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 830346-47-9

2. 1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-6-methylpyrimidine-2,4-dione

3. 1-[2-fluoro-6-(trifluoromethyl)benzyl]-6-methylpyrimidine-2,4(1h,3h)-dione

4. T74u83wsc9

5. 1-(2-fluoro-6-trifluoromethyl-benzyl)-6-methyl-1h-pyrimidine-2,4-dione

6. Mfcd12546645

7. 1-{[2-fluoro-6-(trifluoromethyl)phenyl]methyl}-6-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione

8. 1-((2-fluoro-6-(trifluoromethyl)phenyl)methyl)-6-methyl-2,4(1h,3h)-pyrimidinedione

9. 1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-6-methyl-2,4(1h,3h)-pyrimidinedione

10. 2,4(1h,3h)-pyrimidinedione, 1-((2-fluoro-6-(trifluoromethyl)phenyl)methyl)-6-methyl-

11. 2,4(1h,3h)-pyrimidinedione, 1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-6-methyl-

12. Unii-t74u83wsc9

13. Schembl1641839

14. Dtxsid90621905

15. Zinc35973430

16. Akos015995198

17. Ds-7163

18. Sb18003

19. Ac-31335

20. Sy060979

21. Cs-0161967

22. A901206

23. 1-(2-fluoro-6-trifluoromethyl-benzyl)-6-methyl-1h- Pyrimidine-2,4-dione

24. 1-(2-fluoro-6-trifluoromethylbenzyl)-6-methyl-1h-pyrimidine-2,4-dione

25. 1-[2-fluoro-6-(trifluoromethyl)benzyl]-6-methylprimidine-2,4(1h,3h)-dione

26. 1-{[2-fluoro-6-(trifluoromethyl)phenyl]methyl}-6-methylpyrimidine-2,4(1h,3h)-dione

2.4 Create Date

2007-12-05

3 Chemical and Physical Properties

Molecular Formula	C₁₃H₁₀F₄N₂O₂
Molecular Weight	302.22 g/mol
XLogP3	2.1
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	2
Exact Mass	302.06784021 g/mol
Monoisotopic Mass	302.06784021 g/mol
Topological Polar Surface Area	49.4 Å²
Heavy Atom Count	21
Formal Charge	0
Complexity	475
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1