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Molecule
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
Identifiers
CAS Registry Number
1240948-77-9
SMILES
N#Cc1c[nH]c(-c2ccccc2F)c1
InChI Key
ZDEFHFJZEDEKJO-UHFFFAOYSA-N
InChI
InChI=1S/C11H7FN2/c12-10-4-2-1-3-9(10)11-5-8(6-13)7-14-11/h1-5,7,14H
Names and Synonyms
- 5-(2-Fluorophenyl)-1H-Pyrrole-3-Carbonitrile Systematic Name
- 1H-Pyrrole-3-carbonitrile, 5-(2-fluorophenyl)- Synonym
- 5-(2-Fluorophenyl)-1H-pyrrole-3-carbonitrile Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 186.19 g/mol | CAS Common Chemistry |
| 186.18899999999996 g/mol | RDKit | |
| 186.189 g/mol | RDKit | |
| 187.197 g/mol | chempirical lib | |
| 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 |
| 2.6925 | RDKit | |
| Molar Refractivity | 50.90170000000001 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 186.059326444 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 186.19 g/mol. Edit any field — others recompute live.
