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Molecule
Methanone, (2,4-Difluorophenyl)-4-Piperidinyl-, Oxime, Hydrochloride (1:1)
CAS: 135634-18-3 · C12H15ClF2N2O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 135634-18-3
- Molecular Formula
- C12H15ClF2N2O
- Molecular Mass
- 276.71 g/mol
Identifiers
CAS Registry Number
135634-18-3
SMILES
Cl.ON=C(c1ccc(F)cc1F)C1CCNCC1
InChI Key
CPVWKXXFKMUDPA-UHFFFAOYSA-N
InChI
InChI=1S/C12H14F2N2O.ClH/c13-9-1-2-10(11(14)7-9)12(16-17)8-3-5-15-6-4-8;/h1-2,7-8,15,17H,3-6H2;1H
Names and Synonyms
- Methanone, (2,4-Difluorophenyl)-4-Piperidinyl-, Oxime, Hydrochloride (1:1) Systematic Name
- Methanone, (2,4-difluorophenyl)-4-piperidinyl-, oxime, hydrochloride (1:1) Synonym
- Methanone, (2,4-difluorophenyl)-4-piperidinyl-, oxime, monohydrochloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 276.71 g/mol | CAS Common Chemistry |
| 276.71400000000006 g/mol | RDKit | |
| 276.714 g/mol | RDKit | |
| 276.711 g/mol | chempirical lib | |
| Canonical SMILES | Cl.FC1=CC=C(C(F)=C1)C(=NO)C2CCNCC2 | CAS Common Chemistry |
| InChI | InChI=1S/C12H14F2N2O.ClH/c13-9-1-2-10(11(14)7-9)12(16-17)8-3-5-15-6-4-8;/h1-2,7-8,15,17H,3-6H2;1H | CAS Common Chemistry |
| InChI Key | InChIKey=CPVWKXXFKMUDPA-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Methanone, (2,4-difluorophenyl)-4-piperidinyl-, oxime, hydrochloride (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 44.620000000000005 Ų | RDKit |
| 44.62 Ų | RDKit | |
| LogP | 2.5645000000000007 | RDKit |
| 2.5645 | RDKit | |
| Molar Refractivity | 67.52320000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4167 | RDKit |
| 0.42 | chempirical lib | |
| Exact Mass | 276.08409722000005 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
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| 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 = 276.71 g/mol. Edit any field — others recompute live.
