CAS 289686-70-0

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Also known as: 289686-70-0, 2-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropanoic acid, 2-(3,5-bis(trifluoromethyl)phenyl)-2-methyl propanoic acid, Mfcd09032572, 2-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropionic acid, Netupitant its-5

Molecular Formula

C₁₂H₁₀F₆O₂

Molecular Weight

300.20 g/mol

InChI Key

ORLKRFYFNMCQIG-UHFFFAOYSA-N

1 2D Structure

CAS 289686-70-0

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropanoic acid

2.1.2 InChI

InChI=1S/C12H10F6O2/c1-10(2,9(19)20)6-3-7(11(13,14)15)5-8(4-6)12(16,17)18/h3-5H,1-2H3,(H,19,20)

2.1.3 InChI Key

ORLKRFYFNMCQIG-UHFFFAOYSA-N

2.1.4 Canonical SMILES

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

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 289686-70-0

2. 2-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropanoic Acid

3. 2-(3,5-bis(trifluoromethyl)phenyl)-2-methyl Propanoic Acid

4. Mfcd09032572

5. 2-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropionic Acid

6. Netupitant Its-5

7. 2-(3,5-bis-trifluoromethyl-phenyl)-

8. 2-(3,5-bis-trifluoromethyl-phenyl)-2-methyl-propionic Acid

9. Schembl4028192

10. Dtxsid70431524

11. Act09480

12. Benzeneacetic Acid, Alpha,alpha-dimethyl-3,5-bis(trifluoromethyl)-

13. Zinc21997414

14. Akos015964568

15. Sb12449

16. Ac-29247

17. As-18966

18. Sy060401

19. Cs-0099348

20. A854125

21. 2-(3,5-bis(trifluoromethyl)phenyl)-2-methylpropanoicacid

22. 2-(3,5-bis-trifluoromethylphenyl)-2-methyl-propionic Acid

23. 2-(3,5-bis-trifluoromethylphenyl)-2-methylpropionic Acid

24. 2-(3,5-bistrifluoromethyl-phenyl)-2-methyl Propionic Acid

25. Alpha,alpha-dimethyl-3,5-bis(trifluoromethyl)benzeneacetic Acid

26. Not Available;2-(3,5-bis(trifluoromethyl)phenyl)-2-methylpropanoic Acid

2.3 Create Date

2006-10-25

3 Chemical and Physical Properties

Molecular Formula	C₁₂H₁₀F₆O₂
Molecular Weight	300.20 g/mol
XLogP3	4.1
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	2
Exact Mass	300.05849853 g/mol
Monoisotopic Mass	300.05849853 g/mol
Topological Polar Surface Area	37.3 Å²
Heavy Atom Count	20
Formal Charge	0
Complexity	349
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