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Molecule
2-(2-Fluorophenyl)-2-(Methylamino)Cyclohexanone
CAS: 111982-50-4 · C13H16FNO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 111982-50-4
- Molecular Formula
- C13H16FNO
- Molecular Mass
- 221.27 g/mol
Identifiers
CAS Registry Number
111982-50-4
SMILES
CNC1(c2ccccc2F)CCCCC1=O
InChI Key
PHFAGYYTDLITTB-UHFFFAOYSA-N
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
Names and Synonyms
- 2-(2-Fluorophenyl)-2-(Methylamino)Cyclohexanone Systematic Name
- Cyclohexanone, 2-(2-fluorophenyl)-2-(methylamino)- Synonym
- 2-(2-Fluorophenyl)-2-(methylamino)cyclohexanone Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 221.27 g/mol | CAS Common Chemistry |
| 221.2749999999999 g/mol | RDKit | |
| 221.275 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 |
| 2.3835 | RDKit | |
| Molar Refractivity | 60.61270000000004 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4615 | RDKit |
| 0.46 | chempirical lib | |
| Exact Mass | 221.121592352 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
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| 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.
External Resources
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MW = 221.27 g/mol. Edit any field — others recompute live.
