CAS 1108745-30-7

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Chemistry

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Also known as: 1108745-30-7, 3-amino-5-(3,5-difluorobenzyl)-1h-indazole, 5-[(3,5-difluorophenyl)methyl]-1h-indazol-3-amine, Mfcd28129098, Schembl3510229, Bcp30824

Molecular Formula

C₁₄H₁₁F₂N₃

Molecular Weight

259.25 g/mol

InChI Key

CZQCRNRCCQSJHD-UHFFFAOYSA-N

1 2D Structure

CAS 1108745-30-7

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-amine

2.1.2 InChI

InChI=1S/C14H11F2N3/c15-10-4-9(5-11(16)7-10)3-8-1-2-13-12(6-8)14(17)19-18-13/h1-2,4-7H,3H2,(H3,17,18,19)

2.1.3 InChI Key

CZQCRNRCCQSJHD-UHFFFAOYSA-N

2.1.4 Canonical SMILES

C1=CC2=C(C=C1CC3=CC(=CC(=C3)F)F)C(=NN2)N

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 1108745-30-7

2. 3-amino-5-(3,5-difluorobenzyl)-1h-indazole

3. 5-[(3,5-difluorophenyl)methyl]-1h-indazol-3-amine

4. Mfcd28129098

5. Schembl3510229

6. Bcp30824

7. Akos030568350

8. Zinc140715652

9. Sb18040

10. Ac-31287

11. As-64916

12. Da-38725

13. Sy060686

14. Cs-0056813

15. Ft-0718818

16. W16870

17. 5-(3,5-difluoro-benzyl)-1h-indazol-3-ylamine

18. A905927

19. 5-(3,5-difluorobenzyl)-1h-indazol-3-amine;3-amino-5-(3,5-difluorobenzyl)-1h-indazole

2.3 Create Date

2009-08-03

3 Chemical and Physical Properties

Molecular Formula	C₁₄H₁₁F₂N₃
Molecular Weight	259.25 g/mol
XLogP3	3.3
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	2
Exact Mass	259.09210369 g/mol
Monoisotopic Mass	259.09210369 g/mol
Topological Polar Surface Area	54.7 Å²
Heavy Atom Count	19
Formal Charge	0
Complexity	305
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