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Molecule
Imidodicarbonimidic Diamide, N-(2,5-Difluorophenyl)-, Hydrochloride (1:1)
CAS: 66088-53-7 · C8H10ClF2N5
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 66088-53-7
- Molecular Formula
- C8H10ClF2N5
- Molecular Mass
- 249.65 g/mol
Identifiers
CAS Registry Number
66088-53-7
SMILES
Cl.N=C(N)NC(=N)Nc1cc(F)ccc1F
InChI Key
VVAARBLQYHGNAY-UHFFFAOYSA-N
InChI
InChI=1S/C8H9F2N5.ClH/c9-4-1-2-5(10)6(3-4)14-8(13)15-7(11)12;/h1-3H,(H6,11,12,13,14,15);1H
Names and Synonyms
- Imidodicarbonimidic Diamide, N-(2,5-Difluorophenyl)-, Hydrochloride (1:1) Synonym
- Imidodicarbonimidic diamide, N-(2,5-difluorophenyl)-, hydrochloride (1:1) Synonym
- Imidodicarbonimidic diamide, N-(2,5-difluorophenyl)-, monohydrochloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 249.65 g/mol | CAS Common Chemistry |
| 249.65200000000002 g/mol | RDKit | |
| 249.652 g/mol | RDKit | |
| 249.649 g/mol | chempirical lib | |
| Canonical SMILES | Cl.FC1=CC=C(F)C(=C1)NC(=N)NC(=N)N | CAS Common Chemistry |
| InChI | InChI=1S/C8H9F2N5.ClH/c9-4-1-2-5(10)6(3-4)14-8(13)15-7(11)12;/h1-3H,(H6,11,12,13,14,15);1H | CAS Common Chemistry |
| InChI Key | InChIKey=VVAARBLQYHGNAY-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Imidodicarbonimidic diamide, N-(2,5-difluorophenyl)-, hydrochloride (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 5 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 97.78 Ų | RDKit |
| LogP | 1.2163399999999998 | RDKit |
| 1.2163 | RDKit | |
| Molar Refractivity | 60.00519999999999 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 249.05927943999998 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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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 = 249.65 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H10ClF2N5.
