CAS 1062292-60-7

1 2D Structure

CAS 1062292-60-7

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

4-[(3-bromo-4-fluorophenyl)methyl]-2H-phthalazin-1-one

2.1.2 InChI

InChI=1S/C15H10BrFN2O/c16-12-7-9(5-6-13(12)17)8-14-10-3-1-2-4-11(10)15(20)19-18-14/h1-7H,8H2,(H,19,20)

2.1.3 InChI Key

UQKMKEBJMBOLHX-UHFFFAOYSA-N

2.1.4 Canonical SMILES

C1=CC=C2C(=C1)C(=NNC2=O)CC3=CC(=C(C=C3)F)Br

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 1062292-60-7

2. 4-[(3-bromo-4-fluorophenyl)methyl]-2h-phthalazin-1-one

3. 4-[(3-bromo-4-fluoro-phenyl)methyl]-2h-phthalazin-1-one

4. Mfcd22683267

5. Schembl4572876

6. Uqkmkebjmbolhx-uhfffaoysa-n

7. Bbl102695

8. Stl556500

9. Akos016016334

10. Ms-20484

11. 4-(3-bromo-4-fluorobenzyl)phthalazin-1-ol

12. Cs-0329733

13. 4-(3-bromo-4-fluorobenzyl)-1(2h)-phthalazinone

14. A911376

15. Au-004/43508344

16. 4-(3-bromo-4-fluoro-benzyl)-2h-phthalazin-1-one

17. 4-(3-bromo-4-fluorobenzyl)phthalazine-1(2h)-one

18. 4-[(3-bromo-4-fluoro-phenyl)methyl]-2h-phthalazin-1-one .

19. 4-[(3-bromo-4-fluorophenyl)methyl]-1,2-dihydrophthalazin-1-one

2.3 Create Date

2012-08-20

3 Chemical and Physical Properties

Molecular Formula	C₁₅H₁₀BrFN₂O
Molecular Weight	333.15 g/mol
XLogP3	3.4
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	2
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	41.5
Heavy Atom Count	20
Formal Charge	0
Complexity	415
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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