1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

4-(2-fluorophenyl)-1H-pyrrole-3-carbonitrile

2.1.2 InChI

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

2.1.3 InChI Key

GXXJVCWFAZXHEE-UHFFFAOYSA-N

2.1.4 Canonical SMILES

C1=CC=C(C(=C1)C2=CNC=C2C#N)F

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 103418-03-7

2. Schembl12670741

3. Dtxsid50545471

4. Zinc95935402

5. Akos006326244

2.3 Create Date

2007-02-08

3 Chemical and Physical Properties

Molecular Formula	C₁₁H₇FN₂
Molecular Weight	186.18 g/mol
XLogP3	3.1
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

CAS 103418-03-7