Back to Search
2-(2-Fluorophenyl)-2-(Methylamino)Cyclohexanone
CAS: 111982-50-4 | C13H16FNO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
111982-50-4
Molecular Formula:
C13H16FNO
Molecular Mass:
221.27 g/mol
Names and Synonyms:
2-(2-Fluorophenyl)-2-(Methylamino)Cyclohexanone
Cyclohexanone, 2-(2-fluorophenyl)-2-(methylamino)-
2-(2-Fluorophenyl)-2-(methylamino)cyclohexanone
Identifiers:
SMILES:
CNC1(c2ccccc2F)CCCCC1=O
InChI:
InChI=1S/C13H16FNO/c1-15-13(9-5-4-8-12(13)16)10-6-2-3-7-11(10)14/h2-3,6-7,15H,4-5,8-9H2,1H3
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 | 221.27 g/mol | CAS Common Chemistry |
| 221.2749999999999 g/mol | RDKit | |
| 221.121592352 g/mol | RDKit | |
| Canonical SMILES | O=C1CCCCC1(NC)C=2C=CC=CC2F | CAS Common Chemistry |
| InChI | InChI=1S/C13H16FNO/c1-15-13(9-5-4-8-12(13)16)10-6-2-3-7-11(10)14/h2-3,6-7,15H,4-5,8-9H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=PHFAGYYTDLITTB-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-(2-Fluorophenyl)-2-(methylamino)cyclohexanone | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 29.1 Ų | RDKit |
| LogP | 2.3835000000000006 | RDKit |
| Molar Refractivity | 60.61270000000004 | RDKit |
