CAS 915087-26-2

1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

4-[(1-cyanocyclobutyl)amino]-2-fluoro-N-methylbenzamide

2.1.2 InChI

InChI=1S/C13H14FN3O/c1-16-12(18)10-4-3-9(7-11(10)14)17-13(8-15)5-2-6-13/h3-4,7,17H,2,5-6H2,1H3,(H,16,18)

2.1.3 InChI Key

AAIGLIMPDRXLFW-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CNC(=O)C1=C(C=C(C=C1)NC2(CCC2)C#N)F

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 915087-26-2

2. 4-[(1-cyanocyclobutyl)amino]-2-fluoro-n-methylbenzamide

3. 4-(1-cyanocyclobutylamino)-2-fluoro-n-methylbenzamide

4. N-methyl-4-(1-cyanocyclobutylamino)-2-fluorobenzamide

5. Schembl547834

6. Dtxsid30657627

7. Amy23406

8. Ab3592

9. Mfcd09909370

10. Zinc95093221

11. Bs-50071

12. Cs-0330349

13. A915781

14. A1-10735

15. 4-(1-cyano-cyclobutylamino)-2-fluoro-n-methyl-benzamide

16. N-methyl-4-(1 -cyanocyclobutylamino)-2-fluorobenzamide

2.3 Create Date

2009-08-10

3 Chemical and Physical Properties

Molecular Formula	C₁₃H₁₄FN₃O
Molecular Weight	247.27 g/mol
XLogP3	1.8
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	3
Exact Mass	247.11209024 g/mol
Monoisotopic Mass	247.11209024 g/mol
Topological Polar Surface Area	64.9 Å²
Heavy Atom Count	18
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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