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3-(4-Fluorophenyl)-1-(1-Methylethyl)-1H-Indole
CAS: 93957-49-4 | C17H16FN
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
93957-49-4
Molecular Formula:
C17H16FN
Molecular Mass:
253.32 g/mol
Names and Synonyms:
3-(4-Fluorophenyl)-1-(1-Methylethyl)-1H-Indole
1H-Indole, 3-(4-fluorophenyl)-1-(1-methylethyl)-
3-(4-Fluorophenyl)-1-(1-methylethyl)-1H-indole
1-Isopropyl-3-(4-fluorophenyl)indole
3-(4-Fluorophenyl)-1-isopropyl-1H-indole
Identifiers:
SMILES:
CC(C)n1cc(-c2ccc(F)cc2)c2ccccc21
InChI:
InChI=1S/C17H16FN/c1-12(2)19-11-16(13-7-9-14(18)10-8-13)15-5-3-4-6-17(15)19/h3-12H,1-2H3
Key Properties
Melting Point
94-95 °C
CAS Common Chemistry
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 | 253.32 g/mol | CAS Common Chemistry |
| 253.126677732 g/mol | RDKit | |
| Canonical SMILES | FC=1C=CC(=CC1)C2=CN(C=3C=CC=CC23)C(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C17H16FN/c1-12(2)19-11-16(13-7-9-14(18)10-8-13)15-5-3-4-6-17(15)19/h3-12H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=ZDZJOIIBECYKAJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 94-95 °C | CAS Common Chemistry |
| Name | 3-(4-Fluorophenyl)-1-(1-methylethyl)-1H-indole | CAS Common Chemistry |
| Heavy Atom Count | 19 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 4.93 Ų | RDKit |
| LogP | 5.028300000000004 | RDKit |
| Molar Refractivity | 77.71700000000004 | RDKit |
