CAS 830346-46-8

Chemistry

Chemistry

Also known as: 830346-46-8, [2-fluoro-6-(trifluoromethyl)phenyl]methylurea, N4jsg57pwf, N-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]urea, 1-(2-fluoro-6-(trifloromethyl)benzyl)urea, N-[2-fluoro-6-(trifluoromethyl)benzyl]urea

Molecular Formula

C₉H₈F₄N₂O

Molecular Weight

236.17 g/mol

InChI Key

NLKRQVSNIXWLBR-UHFFFAOYSA-N

FDA UNII

N4JSG57PWF

1 2D Structure

CAS 830346-46-8

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

[2-fluoro-6-(trifluoromethyl)phenyl]methylurea

2.1.2 InChI

InChI=1S/C9H8F4N2O/c10-7-3-1-2-6(9(11,12)13)5(7)4-15-8(14)16/h1-3H,4H2,(H3,14,15,16)

2.1.3 InChI Key

NLKRQVSNIXWLBR-UHFFFAOYSA-N

2.1.4 Canonical SMILES

C1=CC(=C(C(=C1)F)CNC(=O)N)C(F)(F)F

2.2 Other Identifiers

2.2.1 UNII

N4JSG57PWF

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 830346-46-8

2. [2-fluoro-6-(trifluoromethyl)phenyl]methylurea

3. N4jsg57pwf

4. N-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]urea

5. 1-(2-fluoro-6-(trifloromethyl)benzyl)urea

6. N-[2-fluoro-6-(trifluoromethyl)benzyl]urea

7. Mfcd12546644

8. Urea, [[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-

9. (2-fluoro-6-trifluoromethyl-benzyl)-urea

10. 1-[2-fluoro-6-(trifluoromethyl)benzyl]urea

11. N-(2-fluoro-6-(trifluoromethyl)benzyl)urea

12. N-((2-fluoro-6-(trifluoromethyl)phenyl)methyl)urea

13. N-{[2-fluoro-6-(trifluoromethyl)phenyl]methyl}urea

14. Urea, ((2-fluoro-6-(trifluoromethyl)phenyl)methyl)-

15. Urea, N-((2-fluoro-6-(trifluoromethyl)phenyl)methyl)-

16. Urea, N-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-

17. Elagolix Intermediate 3

18. Unii-n4jsg57pwf

19. Schembl1642074

20. Dtxsid30621904

21. Amy16507

22. Bcp17301

23. Zinc35973428

24. Fluoro-6-(trifluoromethyl)benzyl)urea

25. Akos015890798

26. Ds-7162

27. Sb67297

28. Ac-31334

29. Sy060970

30. J-503013

2.4 Create Date

2007-12-05

3 Chemical and Physical Properties

Molecular Formula	C₉H₈F₄N₂O
Molecular Weight	236.17 g/mol
XLogP3	1.4
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	2
Exact Mass	236.05727553 g/mol
Monoisotopic Mass	236.05727553 g/mol
Topological Polar Surface Area	55.1 Å²
Heavy Atom Count	16
Formal Charge	0
Complexity	256
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

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