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Imidodicarbonimidic Diamide, N-(4-Fluorophenyl)-, Hydrochloride (1:1)
CAS: 16018-83-0 | C8H11ClFN5
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
16018-83-0
Molecular Formula:
C8H11ClFN5
Molecular Mass:
231.66 g/mol
Names and Synonyms:
Imidodicarbonimidic Diamide, N-(4-Fluorophenyl)-, Hydrochloride (1:1)
Imidodicarbonimidic diamide, N-(4-fluorophenyl)-, hydrochloride (1:1)
Biguanide, 1-(p-fluorophenyl)-, monohydrochloride
Imidodicarbonimidic diamide, N-(4-fluorophenyl)-, monohydrochloride
1-(4-Fluorophenyl)biguanidine hydrochloride
[[(4-Fluoroanilino)(imino)methyl]amino]methanimidamide hydrochloride
1-Carbamimidamido-N-(4-fluorophenyl)methanimidamide hydrochloride
Identifiers:
SMILES:
Cl.N=C(N)NC(=N)Nc1ccc(F)cc1
InChI:
InChI=1S/C8H10FN5.ClH/c9-5-1-3-6(4-2-5)13-8(12)14-7(10)11;/h1-4H,(H6,10,11,12,13,14);1H
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 |
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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 | 231.66 g/mol | CAS Common Chemistry |
| 231.66200000000003 g/mol | RDKit | |
| 231.06870125199998 g/mol | RDKit | |
| Canonical SMILES | Cl.FC1=CC=C(C=C1)NC(=N)NC(=N)N | CAS Common Chemistry |
| InChI | InChI=1S/C8H10FN5.ClH/c9-5-1-3-6(4-2-5)13-8(12)14-7(10)11;/h1-4H,(H6,10,11,12,13,14);1H | CAS Common Chemistry |
| InChI Key | InChIKey=HBYJTLZNKNUTCP-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Imidodicarbonimidic diamide, N-(4-fluorophenyl)-, hydrochloride (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 15 | 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 | 1.0772399999999998 | RDKit |
| Molar Refractivity | 60.0472 | RDKit |
