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5-(2-Fluorophenyl)-1H-Pyrrole-3-Carbonitrile
CAS: 1240948-77-9 | C11H7FN2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1240948-77-9
Molecular Formula:
C11H7FN2
Molecular Mass:
186.19 g/mol
Names and Synonyms:
5-(2-Fluorophenyl)-1H-Pyrrole-3-Carbonitrile
1H-Pyrrole-3-carbonitrile, 5-(2-fluorophenyl)-
5-(2-Fluorophenyl)-1H-pyrrole-3-carbonitrile
Identifiers:
SMILES:
N#Cc1c[nH]c(-c2ccccc2F)c1
InChI:
InChI=1S/C11H7FN2/c12-10-4-2-1-3-9(10)11-5-8(6-13)7-14-11/h1-5,7,14H
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 186.19 g/mol | CAS Common Chemistry |
| 186.18899999999996 g/mol | RDKit | |
| 186.059326444 g/mol | RDKit | |
| Canonical SMILES | N#CC1=CNC(=C1)C=2C=CC=CC2F | CAS Common Chemistry |
| InChI | InChI=1S/C11H7FN2/c12-10-4-2-1-3-9(10)11-5-8(6-13)7-14-11/h1-5,7,14H | CAS Common Chemistry |
| InChI Key | InChIKey=ZDEFHFJZEDEKJO-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 5-(2-Fluorophenyl)-1H-pyrrole-3-carbonitrile | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 39.58 Ų | RDKit |
| LogP | 2.6924800000000007 | RDKit |
| Molar Refractivity | 50.90170000000001 | RDKit |
