CAS 915416-45-4

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Also known as: 915416-45-4, 3',4',5'-trifluoro-[1,1'-biphenyl]-2-amine, 3',4',5'-trifluorobiphenyl-2-amine, 3',4',5'-trifluorobiphenyl-2-ylamine, 3,4,5-trifluoro-2'-aminobiphenyl, [1,1'-biphenyl]-2-amine, 3',4',5'-trifluoro-

Molecular Formula

C₁₂H₈F₃N

Molecular Weight

223.19 g/mol

InChI Key

FTIKVBVUYPQUBF-UHFFFAOYSA-N

FDA UNII

10XDA3W53S

1 2D Structure

CAS 915416-45-4

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-(3,4,5-trifluorophenyl)aniline

2.1.2 InChI

InChI=1S/C12H8F3N/c13-9-5-7(6-10(14)12(9)15)8-3-1-2-4-11(8)16/h1-6H,16H2

2.1.3 InChI Key

FTIKVBVUYPQUBF-UHFFFAOYSA-N

2.1.4 Canonical SMILES

C1=CC=C(C(=C1)C2=CC(=C(C(=C2)F)F)F)N

2.2 Other Identifiers

2.2.1 UNII

10XDA3W53S

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 915416-45-4

2. 3',4',5'-trifluoro-[1,1'-biphenyl]-2-amine

3. 3',4',5'-trifluorobiphenyl-2-amine

4. 3',4',5'-trifluorobiphenyl-2-ylamine

5. 3,4,5-trifluoro-2'-aminobiphenyl

6. [1,1'-biphenyl]-2-amine, 3',4',5'-trifluoro-

7. 10xda3w53s

8. 3',4',5'-trifluoro(1,1'-biphenyl)-2-amine

9. (1,1'-biphenyl)-2-amine, 3',4',5'-trifluoro-

10. 3',4',5'-trifluoro[1,1'-biphenyl]-2-amine

11. Unii-10xda3w53s

12. Schembl397483

13. Schembl977502

14. Dtxsid60658041

15. Bcp11782

16. Mfcd14603436

17. Zinc40770693

18. 3',4',5'-trifluoro-2-aminobiphenyl

19. Akos010489403

20. Sb79864

21. Ds-18225

22. Cs-0156689

23. C77129

24. 3',4',5'-trifluoro[1,1'-biphenyl]-2-yl-amine

25. A851907

26. Q27251166

27. Z1318516286

2.4 Create Date

2009-11-09

3 Chemical and Physical Properties

Molecular Formula	C₁₂H₈F₃N
Molecular Weight	223.19 g/mol
XLogP3	3.1
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	1
Exact Mass	223.06088375 g/mol
Monoisotopic Mass	223.06088375 g/mol
Topological Polar Surface Area	26 Å²
Heavy Atom Count	16
Formal Charge	0
Complexity	224
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