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CHEMISTRY

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Chemistry

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Also known as: 55332-37-1, (s)-2-(4-fluorophenyl) 3-methylbutyric acid, (s)-2-(4-fluorophenyl)-3-methylbutyric acid, 110311-45-0, (2s)-2-(4-fluorophenyl)-3-methylbutanoic acid, (r)-2-(4-fluorophenyl)-3-methylbutyric acid

Molecular Formula

C₁₁H₁₃FO₂

Molecular Weight

196.22 g/mol

InChI Key

YBQLHBYGMUXCEW-JTQLQIEISA-N

CAS 55332-37-1

1 2D Structure

CAS 55332-37-1

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(2S)-2-(4-fluorophenyl)-3-methylbutanoic acid

2.1.2 InChI

InChI=1S/C11H13FO2/c1-7(2)10(11(13)14)8-3-5-9(12)6-4-8/h3-7,10H,1-2H3,(H,13,14)/t10-/m0/s1

2.1.3 InChI Key

YBQLHBYGMUXCEW-JTQLQIEISA-N

2.1.4 Canonical SMILES

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

2.1.5 Isomeric SMILES

CC(C)[C@@H](C1=CC=C(C=C1)F)C(=O)O

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 55332-37-1

2. (s)-2-(4-fluorophenyl) 3-methylbutyric Acid

3. (s)-2-(4-fluorophenyl)-3-methylbutyric Acid

4. 110311-45-0

5. (2s)-2-(4-fluorophenyl)-3-methylbutanoic Acid

6. (r)-2-(4-fluorophenyl)-3-methylbutyric Acid

7. Schembl2379483

8. Dtxsid601335367

9. Amy14657

10. Cs-d1302

11. Zinc2569293

12. Mfcd00792491

13. Akos005137912

14. Akos006275598

15. Bs-49527

16. (s)-2-(4-fluorophenyl)-3-methylbutanoicacid

17. (s)-2-(p-fluorophenyl)-3-methylbutyric Acid

18. (s)-2-(p-fluorophenyl)-3-methylbutanoic Acid

19. (s)-2-(4-fluoro-phenyl) 3-methylbutyric Acid

20. (2s)-2-(4-fluorophenyl)-3-methyl-butanoic Acid

21. A830595

22. (s)-2-(4-fluorophenyl)3-methylbutyricacid

23. Benzeneacetic Acid, 4-fluoro-.alpha.-(1-methylethyl)-, (.alpha.s)-

2.3 Create Date

2006-10-26

3 Chemical and Physical Properties

Molecular Formula	C₁₁H₁₃FO₂
Molecular Weight	196.22 g/mol
XLogP3	2.9
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	3
Exact Mass	196.08995782 g/mol
Monoisotopic Mass	196.08995782 g/mol
Topological Polar Surface Area	37.3 Å²
Heavy Atom Count	14
Formal Charge	0
Complexity	196
Isotope Atom Count	0
Defined Atom Stereocenter Count	1
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

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