1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(3S)-3-hydroxy-4-(2,4,5-trifluorophenyl)butanoic acid

2.1.2 InChI

InChI=1S/C10H9F3O3/c11-7-4-9(13)8(12)2-5(7)1-6(14)3-10(15)16/h2,4,6,14H,1,3H2,(H,15,16)/t6-/m0/s1

2.1.3 InChI Key

WHFKHBXZZAXQOD-LURJTMIESA-N

2.1.4 Canonical SMILES

C1=C(C(=CC(=C1F)F)F)CC(CC(=O)O)O

2.1.5 Isomeric SMILES

C1=C(C(=CC(=C1F)F)F)C[C@@H](CC(=O)O)O

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 868071-17-4

2. (3s)-3-hydroxy-4-(2,4,5-trifluorophenyl)butanoic Acid

3. (3s)-2,4,5-trifluoro-3-hydroxybenzenebutanoic Acid

4. (s)-3-hydroxy-4-(2,4,5-trifluoro-phenyl)-butyric Acid

5. Schembl726821

6. Dtxsid80652349

7. Mfcd09833198

8. Zinc22010202

9. Akos016008757

10. Ac-23931

11. Cs-0266381

12. 071t174

13. A863040

14. (s)-3-hydroxy-4-(2,4,5-trifluorophenyl)butanoicacid

15. (s)-beta-hydroxy-2,4,5-trifluorobenzenebutyric Acid

2.3 Create Date

2009-05-28

3 Chemical and Physical Properties

Molecular Formula	C₁₀H₉F₃O₃
Molecular Weight	234.17 g/mol
XLogP3	1.4
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	4
Exact Mass	234.05037863 g/mol
Monoisotopic Mass	234.05037863 g/mol
Topological Polar Surface Area	57.5 Å²
Heavy Atom Count	16
Formal Charge	0
Complexity	250
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

CAS 868071-17-4