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Molecule
Ornithine, 2-(Difluoromethyl)-, Hydrochloride, Hydrate (1:1:1)
CAS: 96020-91-6 · C6H15ClF2N2O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 96020-91-6
- Molecular Formula
- C6H15ClF2N2O3
- Molecular Mass
- 236.65 g/mol
Identifiers
CAS Registry Number
96020-91-6
SMILES
Cl.NCCCC(N)(C(=O)O)C(F)F.O
InChI Key
FJPAMFNRCFEGSD-UHFFFAOYSA-N
InChI
InChI=1S/C6H12F2N2O2.ClH.H2O/c7-4(8)6(10,5(11)12)2-1-3-9;;/h4H,1-3,9-10H2,(H,11,12);1H;1H2
Names and Synonyms
- Ornithine, 2-(Difluoromethyl)-, Hydrochloride, Hydrate (1:1:1) Synonym
- Ornithine, 2-(difluoromethyl)-, hydrochloride, hydrate (1:1:1) Synonym
- DL-Ornithine, 2-(difluoromethyl)-, monohydrochloride, monohydrate Synonym
- Ornithine, 2-(difluoromethyl)-, monohydrochloride, monohydrate Synonym
- 2,5-Diamino-2-(difluoromethyl)pentanoic acid hydrate hydrochloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 236.65 g/mol | CAS Common Chemistry |
| 236.646 g/mol | RDKit | |
| 236.643 g/mol | chempirical lib | |
| Canonical SMILES | Cl.O=C(O)C(N)(CCCN)C(F)F.O | CAS Common Chemistry |
| InChI | InChI=1S/C6H12F2N2O2.ClH.H2O/c7-4(8)6(10,5(11)12)2-1-3-9;;/h4H,1-3,9-10H2,(H,11,12);1H;1H2 | CAS Common Chemistry |
| InChI Key | InChIKey=FJPAMFNRCFEGSD-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Ornithine, 2-(difluoromethyl)-, hydrochloride, hydrate (1:1:1) | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 120.84 Ų | RDKit |
| LogP | -0.6304000000000001 | RDKit |
| -0.6304 | RDKit | |
| Molar Refractivity | 49.70840000000002 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8333 | RDKit |
| 0.83 | chempirical lib | |
| Exact Mass | 236.07392646 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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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.
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MW = 236.65 g/mol. Edit any field — others recompute live.
