CAS 656-65-5 | Drug Information, Uses, Side Effects, Pharma intermediate Chemistry | PharmaCompass.com

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2D Structure

Also known as: 656-65-5, 4-bromo-3-fluorophenylamine, 3-fluoro-4-bromoaniline, 4-bromo-3-fluoro aniline, Benzenamine, 4-bromo-3-fluoro-, 4-bromo-3-fluorobenzenamine

Molecular Formula

C₆H₅BrFN

Molecular Weight

190.01 g/mol

InChI Key

YTMVYYAKOPIJCZ-UHFFFAOYSA-N

1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

4-bromo-3-fluoroaniline

2.1.2 InChI

InChI=1S/C6H5BrFN/c7-5-2-1-4(9)3-6(5)8/h1-3H,9H2

2.1.3 InChI Key

YTMVYYAKOPIJCZ-UHFFFAOYSA-N

2.1.4 Canonical SMILES

C1=CC(=C(C=C1N)F)Br

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 656-65-5

2. 4-bromo-3-fluorophenylamine

3. 3-fluoro-4-bromoaniline

4. 4-bromo-3-fluoro Aniline

5. Benzenamine, 4-bromo-3-fluoro-

6. 4-bromo-3-fluorobenzenamine

7. 4-bromo-3-fluro-aniline

8. 4-bromo-3-fluoro-aniline

9. 4-bromo-3-fluoro-phenylamine

10. Schembl110499

11. 4-bromo-3-fluoroaniline, 97%

12. Dtxsid00356332

13. Zinc338968

14. Act00087

15. Bcp18515

16. Mfcd00672933

17. Akos005258570

18. Ac-3655

19. Cs-w008647

20. Ps-8398

21. Db-025382

22. Am20040965

23. Ft-0612038

24. En300-84911

25. Aa-516/30011027

26. J-514717

2.3 Create Date

2005-07-09

3 Chemical and Physical Properties

Molecular Formula	C₆H₅BrFN
Molecular Weight	190.01 g/mol
XLogP3	2
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	0
Exact Mass	188.95894 g/mol
Monoisotopic Mass	188.95894 g/mol
Topological Polar Surface Area	26 Å²
Heavy Atom Count	9
Formal Charge	0
Complexity	99.1
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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