1240948-77-9

1 2D Structure

1240948-77-9

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

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

2.1.2 InChI

InChI=1S/C11H7FN2/c12-10-4-2-1-3-9(10)11-5-8(6-13)7-14-11/h1-5,7,14H

2.1.3 InChI Key

ZDEFHFJZEDEKJO-UHFFFAOYSA-N

2.1.4 Canonical SMILES

C1=CC=C(C(=C1)C2=CC(=CN2)C#N)F

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 1240948-77-9

2. Ec 809-912-0

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

4. Schembl193719

5. Dtxsid101255372

6. Amy36876

7. Mfcd24619247

8. Akos027254210

9. Zinc113286624

10. Sb62089

11. 5-(2-fluorophenyl)pyrrole-3-carbonitrile

12. Ds-10368

13. Cs-0060470

2.3 Create Date

2010-10-11

3 Chemical and Physical Properties

Molecular Formula	C₁₁H₇FN₂
Molecular Weight	186.18 g/mol
XLogP3	2.2
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	1
Exact Mass	186.05932639 g/mol
Monoisotopic Mass	186.05932639 g/mol
Topological Polar Surface Area	39.6 Å²
Heavy Atom Count	14
Formal Charge	0
Complexity	245
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

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