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Also known as: 143782-23-4, 4-cyano-3-(trifluoromethyl)phenyl isothiocyanate, Benzonitrile, 4-isothiocyanato-2-(trifluoromethyl)-, Enzalutamide impurity 2, 4-cyano-3-(trifluoromethyl)phenylisothiocyanate, Mfcd09800709
Molecular Formula
C9H3F3N2S
Molecular Weight
228.20  g/mol
InChI Key
TYXKOMAQTWRDCR-UHFFFAOYSA-N
FDA UNII
HP6388MX6K

CAS 143782-23-4
1 2D Structure

CAS 143782-23-4

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
4-isothiocyanato-2-(trifluoromethyl)benzonitrile
2.1.2 InChI
InChI=1S/C9H3F3N2S/c10-9(11,12)8-3-7(14-5-15)2-1-6(8)4-13/h1-3H
2.1.3 InChI Key
TYXKOMAQTWRDCR-UHFFFAOYSA-N
2.1.4 Canonical SMILES
C1=CC(=C(C=C1N=C=S)C(F)(F)F)C#N
2.2 Other Identifiers
2.2.1 UNII
HP6388MX6K
2.3 Synonyms
2.3.1 Depositor-Supplied Synonyms

1. 143782-23-4

2. 4-cyano-3-(trifluoromethyl)phenyl Isothiocyanate

3. Benzonitrile, 4-isothiocyanato-2-(trifluoromethyl)-

4. Enzalutamide Impurity 2

5. 4-cyano-3-(trifluoromethyl)phenylisothiocyanate

6. Mfcd09800709

7. Hp6388mx6k

8. 4-cyano-3-trifluoromethylphenylisothiocyanate

9. 4-isothiocyanato-2-trifluoromethylbenzonitrile

10. Enzalutamide Its-1

11. Ec 700-928-2

12. Unii-hp6388mx6k

13. Schembl189787

14. Dtxsid80932097

15. Amy36836

16. Cs-m0346

17. Zinc31829459

18. Akos014821555

19. Ac-31313

20. As-10208

21. Da-39262

22. Sy039781

23. I0987

24. 4-isothiocyanato-2-trifluoromethyl Benzonitrile

25. 4-isothiocyanato-2-trifluoromethyl-benzonitrile

26. 2-(trifluoromethyl)-4-isothiocyanatobenzonitrile

27. 3-(trifluoromethyl)-4-cyanophenyl Isothiocyanate

28. 4-isothiocyanato 2-(triflouromethyl)-benzonitrile

29. A850064

30. Isothiocyanic Acid 4-cyano-3-(trifluoromethyl)phenyl Ester

2.4 Create Date
2006-10-26
3 Chemical and Physical Properties
Molecular Weight 228.20 g/mol
Molecular Formula C9H3F3N2S
XLogP33.9
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count6
Rotatable Bond Count1
Exact Mass227.99690376 g/mol
Monoisotopic Mass227.99690376 g/mol
Topological Polar Surface Area68.2 Ų
Heavy Atom Count15
Formal Charge0
Complexity324
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1

BUILDING BLOCK

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