CAS 165115-73-1

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Also known as: 165115-73-1, 2-(2-(2,4-difluorophenyl)allyl)propane-1,3-diol, 1,3-propanediol, 2-[2-(2,4-difluorophenyl)-2-propen-1-yl]-, 2-[2-(2,4-difluorophenyl)prop-2-enyl]propane-1,3-diol, 2-2-(2,4-difluoro-phenyl)-allyl-propane-1,3-diol, 2-[2-(2,4-difluorophenyl)prop-2-en-1-yl]propane-1,3-diol

Molecular Formula

C₁₂H₁₄F₂O₂

Molecular Weight

228.23 g/mol

InChI Key

WOLIKRXEOQATPC-UHFFFAOYSA-N

1 2D Structure

CAS 165115-73-1

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-[2-(2,4-difluorophenyl)prop-2-enyl]propane-1,3-diol

2.1.2 InChI

InChI=1S/C12H14F2O2/c1-8(4-9(6-15)7-16)11-3-2-10(13)5-12(11)14/h2-3,5,9,15-16H,1,4,6-7H2

2.1.3 InChI Key

WOLIKRXEOQATPC-UHFFFAOYSA-N

2.1.4 Canonical SMILES

C=C(CC(CO)CO)C1=C(C=C(C=C1)F)F

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 165115-73-1

2. 2-(2-(2,4-difluorophenyl)allyl)propane-1,3-diol

3. 1,3-propanediol, 2-[2-(2,4-difluorophenyl)-2-propen-1-yl]-

4. 2-[2-(2,4-difluorophenyl)prop-2-enyl]propane-1,3-diol

5. 2-2-(2,4-difluoro-phenyl)-allyl-propane-1,3-diol

6. 2-[2-(2,4-difluorophenyl)prop-2-en-1-yl]propane-1,3-diol

7. 2-(2-(2,4-difluorophenyl)prop-2-en-1-yl)propane-1,3-diol

8. Posaconazole Intermediate-7

9. Ec 605-390-1

10. Schembl12186064

11. Dtxsid30453909

12. 1,3-propanediol, 2-[2-(2,4-difluorophenyl)-2-propenyl]-

13. Amy14819

14. Bcp13096

15. Zinc34623871

16. Akos015912312

17. Ac-8490

18. Sb34124

19. As-75728

20. D92910

21. 115p731

22. 2-[2-(2,4-difluoro-phenyl)-allyl]-propane-1,3-diol

23. 2-[2-(2,4-difluorophenyl)-2-propenyl]-1,3-propanediol

2.3 Create Date

2006-10-26

3 Chemical and Physical Properties

Molecular Formula	C₁₂H₁₄F₂O₂
Molecular Weight	228.23 g/mol
XLogP3	2.3
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	5
Exact Mass	228.09618601 g/mol
Monoisotopic Mass	228.09618601 g/mol
Topological Polar Surface Area	40.5 Å²
Heavy Atom Count	16
Formal Charge	0
Complexity	229
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