CAS 380894-77-9

1 2D Structure

CAS 380894-77-9

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-(diethoxyphosphorylmethyl)-5-(3-fluorophenyl)pyridine

2.1.2 InChI

InChI=1S/C16H19FNO3P/c1-3-20-22(19,21-4-2)12-16-9-8-14(11-18-16)13-6-5-7-15(17)10-13/h5-11H,3-4,12H2,1-2H3

2.1.3 InChI Key

CPOPYWOLIYKTLP-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CCOP(=O)(CC1=NC=C(C=C1)C2=CC(=CC=C2)F)OCC

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 380894-77-9

2. 2-(diethoxyphosphorylmethyl)-5-(3-fluorophenyl)pyridine

3. Phosphonic Acid, [[5-(3-fluorophenyl)-2-pyridinyl]methyl]-, Diethyl Ester

4. Diethyl {[5-(3-fluorophenyl)pyridin-2-yl]methyl}phosphonate

5. Schembl751371

6. Amy399

7. Cb72711592

8. Mfcd22376876

9. Akos025286290

10. Zinc114515529

11. Ac-29302

12. As-73032

13. Db-119036

14. Cs-0151418

15. F18179

16. A918818

17. Diethyl [5-(3-fluorophenyl)pyridin-2-yl]methylphosphonate

18. Diethyl((5-(3-fluorophenyl)pyridin-2-yl)methyl)phosphonate

19. [[5-(3-fluorophenyl)-2-pyridinyl]methyl]phosphonic Acid Diethyl Ester

2.3 Create Date

2007-10-09

3 Chemical and Physical Properties

Molecular Formula	C₁₆H₁₉FNO₃P
Molecular Weight	323.30 g/mol
XLogP3	2.4
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	7
Exact Mass	323.10865863 g/mol
Monoisotopic Mass	323.10865863 g/mol
Topological Polar Surface Area	48.4 Å²
Heavy Atom Count	22
Formal Charge	0
Complexity	372
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

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