1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-[2-(2-fluorophenyl)-2-oxoethyl]propanedinitrile

2.1.2 InChI

InChI=1S/C11H7FN2O/c12-10-4-2-1-3-9(10)11(15)5-8(6-13)7-14/h1-4,8H,5H2

2.1.3 InChI Key

NOUFLZSMHQHSHA-UHFFFAOYSA-N

2.1.4 Canonical SMILES

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

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 312307-38-3

2. 2-(2-(2-fluorophenyl)-2-oxoethyl)malononitrile

3. 2-(2-(2-fluorophenyl)-2-oxoethyl)propanedinitrile

4. Ec 807-718-0

5. [2-(2-fluorophenyl)-2-oxoethyl]propanedinitrile

6. Schembl194204

7. Nouflzsmhqhsha-uhfffaoysa-n

8. Dtxsid701233839

9. As-82673

10. Ds-016327

11. Cs-0164567

12. Ns00008236

13. A875998

14. 2-(2-(2-fluorophenyl)-2-oxoethyl)malononitrile (vonoprazan Impurity Pound(c)

2.3 Create Date

2015-02-02

3 Chemical and Physical Properties

Molecular Formula	C₁₁H₇FN₂O
Molecular Weight	202.18 g/mol
XLogP3	1.3
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	3
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	64.6
Heavy Atom Count	15
Formal Charge	0
Complexity	319
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 No 312307-38-3