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2D Structure
Also known as: 915087-26-2, 4-[(1-cyanocyclobutyl)amino]-2-fluoro-n-methylbenzamide, 4-(1-cyanocyclobutylamino)-2-fluoro-n-methylbenzamide, N-methyl-4-(1-cyanocyclobutylamino)-2-fluorobenzamide, Schembl547834, Dtxsid30657627
Molecular Formula
C13H14FN3O
Molecular Weight
247.27  g/mol
InChI Key
AAIGLIMPDRXLFW-UHFFFAOYSA-N

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 Weight 247.27 g/mol
Molecular Formula C13H14FN3O
XLogP31.8
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count3
Exact Mass247.11209024 g/mol
Monoisotopic Mass247.11209024 g/mol
Topological Polar Surface Area64.9 Ų
Heavy Atom Count18
Formal Charge0
Complexity372
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1