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2D Structure
Also known as: 1062292-60-7, 4-[(3-bromo-4-fluorophenyl)methyl]-2h-phthalazin-1-one, 4-[(3-bromo-4-fluoro-phenyl)methyl]-2h-phthalazin-1-one, Mfcd22683267, Schembl4572876, Uqkmkebjmbolhx-uhfffaoysa-n
Molecular Formula
C15H10BrFN2O
Molecular Weight
333.15  g/mol
InChI Key
UQKMKEBJMBOLHX-UHFFFAOYSA-N

1 2D Structure

2D Structure

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 Weight 333.15 g/mol
Molecular Formula C15H10BrFN2O
XLogP33.4
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count2
Exact Mass g/mol
Monoisotopic Mass g/mol
Topological Polar Surface Area41.5
Heavy Atom Count20
Formal Charge0
Complexity415
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1