1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-chloro-5-(2-fluorophenyl)-1H-pyrrole-3-carbonitrile

2.1.2 InChI

InChI=1S/C11H6ClFN2/c12-11-7(6-14)5-10(15-11)8-3-1-2-4-9(8)13/h1-5,15H

2.1.3 InChI Key

YTRFYXSOSNPMDK-UHFFFAOYSA-N

2.1.4 Canonical SMILES

C1=CC=C(C(=C1)C2=CC(=C(N2)Cl)C#N)F

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 1240948-72-4

2. 1h-pyrrole-3-carbonitrile, 2-chloro-5-(2-fluorophenyl)-

3. Schembl193441

4. Ytrfyxsosnpmdk-uhfffaoysa-n

5. Amy16478

6. Mfcd28404592

7. Sb62609

8. Ac-31358

9. As-80085

10. Sy060299

11. Db-303059

12. Cs-0164568

13. 2-chloro-5-(2-fluorophenyl)pyrrole-3-carbonitrile

14. 2-chloro-5-(2-fluorophenyl)-1h-pyrrole-3-carbonitrile (vonoprazan Impurity Pound(c)

2.3 Create Date

2012-11-30

3 Chemical and Physical Properties

Molecular Formula	C₁₁H₆ClFN₂
Molecular Weight	220.63 g/mol
XLogP3	3.2
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	1
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	39.6
Heavy Atom Count	15
Formal Charge	0
Complexity	275
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

2-chloro-5-(2-fluorophenyl)-1H-pyrrole-3-carbonitrile