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Molecule
6-Fluoro-1H-Indole-3-Acetonitrile
CAS: 2341-25-5 · C10H7FN2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2341-25-5
- Molecular Formula
- C10H7FN2
- Molecular Mass
- 174.18 g/mol
Identifiers
CAS Registry Number
2341-25-5
SMILES
N#CCc1c[nH]c2cc(F)ccc12
InChI Key
PLNHDPOPGAMJAW-UHFFFAOYSA-N
InChI
InChI=1S/C10H7FN2/c11-8-1-2-9-7(3-4-12)6-13-10(9)5-8/h1-2,5-6,13H,3H2
Names and Synonyms
- 6-Fluoro-1H-Indole-3-Acetonitrile Systematic Name
- 1H-Indole-3-acetonitrile, 6-fluoro- Synonym
- Indole-3-acetonitrile, 6-fluoro- Synonym
- 6-Fluoro-1H-indole-3-acetonitrile Synonym
- 2-(6-Fluoro-1H-indol-3-yl)acetonitrile Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 174.18 g/mol | CAS Common Chemistry |
| 174.17799999999997 g/mol | RDKit | |
| 174.178 g/mol | RDKit | |
| 175.186 g/mol | chempirical lib | |
| Canonical SMILES | N#CCC1=CNC=2C=C(F)C=CC21 | CAS Common Chemistry |
| InChI | InChI=1S/C10H7FN2/c11-8-1-2-9-7(3-4-12)6-13-10(9)5-8/h1-2,5-6,13H,3H2 | CAS Common Chemistry |
| InChI Key | InChIKey=PLNHDPOPGAMJAW-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 51-52 °C (sublm) | CAS Common Chemistry |
| Name | 6-Fluoro-1H-indole-3-acetonitrile | CAS Common Chemistry |
| Heavy Atom Count | 13 | 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 | 2.3730800000000007 | RDKit |
| 2.3731 | RDKit | |
| Molar Refractivity | 47.57370000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1 | RDKit |
| Exact Mass | 174.059326444 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
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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.
External Resources
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MW = 174.18 g/mol. Edit any field — others recompute live.
