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2D Structure
Also known as: 915087-32-0, 4-(2-cyanopropan-2-ylamino)-2-fluoro-n-methylbenzamide, Qd7vz7u3dl, Benzamide, 4-[(1-cyano-1-methylethyl)amino]-2-fluoro-n-methyl-, 4-[(2-cyanopropan-2-yl)amino]-2-fluoro-n-methylbenzamide, N-methyl-2-fluoro-4-((1,1-dimethylcyanomethyl)amino)benzamide
Molecular Formula
C12H14FN3O
Molecular Weight
235.26  g/mol
InChI Key
FUBVMSRDTICINT-UHFFFAOYSA-N
FDA UNII
QD7VZ7U3DL

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 Weight 235.26 g/mol
Molecular Formula C12H14FN3O
XLogP31.7
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count3
Exact Mass235.11209024 g/mol
Monoisotopic Mass235.11209024 g/mol
Topological Polar Surface Area64.9 Ų
Heavy Atom Count17
Formal Charge0
Complexity334
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1