1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

4-(2-cyanopropan-2-ylamino)-2-fluoro-N-methylbenzamide

2.1.2 InChI

InChI=1S/C12H14FN3O/c1-12(2,7-14)16-8-4-5-9(10(13)6-8)11(17)15-3/h4-6,16H,1-3H3,(H,15,17)

2.1.3 InChI Key

FUBVMSRDTICINT-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CC(C)(C#N)NC1=CC(=C(C=C1)C(=O)NC)F

2.2 Other Identifiers

2.2.1 UNII

QD7VZ7U3DL

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 915087-32-0

2. 4-(2-cyanopropan-2-ylamino)-2-fluoro-n-methylbenzamide

3. Qd7vz7u3dl

4. Benzamide, 4-[(1-cyano-1-methylethyl)amino]-2-fluoro-n-methyl-

5. 4-[(2-cyanopropan-2-yl)amino]-2-fluoro-n-methylbenzamide

6. N-methyl-2-fluoro-4-((1,1-dimethylcyanomethyl)amino)benzamide

7. Unii-qd7vz7u3dl

8. Schembl547369

9. Dtxsid30731471

10. Amy36874

11. Bcp12302

12. Cs-b0040

13. Ab3604

14. Mfcd09909373

15. Zinc95828748

16. Ac-31314

17. Cs-13120

18. 4-[(cyano-dimethyl-methyl)-amino]-2-fluoro-n-methyl-benzamide

2.4 Create Date

2012-08-20

3 Chemical and Physical Properties

Molecular Formula	C₁₂H₁₄FN₃O
Molecular Weight	235.26 g/mol
XLogP3	1.7
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	3
Exact Mass	235.11209024 g/mol
Monoisotopic Mass	235.11209024 g/mol
Topological Polar Surface Area	64.9 Å²
Heavy Atom Count	17
Formal Charge	0
Complexity	334
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

CAS 915087-32-0