5-[[4-(dimethylamino)-6-hydrazinyl-1,3,5-triazin-2-yl]amino]-2-fluorobenzonitrile

C12H13FN8 — CID 80902716

IUPAC5-[[4-(dimethylamino)-6-hydrazinyl-1,3,5-triazin-2-yl]amino]-2-fluorobenzonitrile
SMILESCN(C)c1nc(NN)nc(Nc2ccc(F)c(C#N)c2)n1
InChIInChI=1S/C12H13FN8/c1-21(2)12-18-10(17-11(19-12)20-15)16-8-3-4-9(13)7(5-8)6-14/h3-5H,15H2,1-2H3,(H2,16,17,18,19,20)
InChIKeyWWWCWIQRPUONJS-UHFFFAOYSA-N
MW288.29 g/mol
LogP0.98
Rot. Bonds4

About 5-[[4-(dimethylamino)-6-hydrazinyl-1,3,5-triazin-2-yl]amino]-2-fluorobenzonitrile

5-[[4-(dimethylamino)-6-hydrazinyl-1,3,5-triazin-2-yl]amino]-2-fluorobenzonitrile (PubChem CID 80902716) has the molecular formula C12H13FN8 and a molecular weight of 288.29 g/mol. Its IUPAC name is 5-[[4-(dimethylamino)-6-hydrazinyl-1,3,5-triazin-2-yl]amino]-2-fluorobenzonitrile.

Molecular Properties

Compound Name5-[[4-(dimethylamino)-6-hydrazinyl-1,3,5-triazin-2-yl]amino]-2-fluorobenzonitrile
PubChem CID80902716
Molecular FormulaC12H13FN8
Molecular Weight288.29 g/mol
Exact Mass288.12
IUPAC Name5-[[4-(dimethylamino)-6-hydrazinyl-1,3,5-triazin-2-yl]amino]-2-fluorobenzonitrile
SMILESCN(C)c1nc(NN)nc(Nc2ccc(F)c(C#N)c2)n1
InChIInChI=1S/C12H13FN8/c1-21(2)12-18-10(17-11(19-12)20-15)16-8-3-4-9(13)7(5-8)6-14/h3-5H,15H2,1-2H3,(H2,16,17,18,19,20)
InChIKeyWWWCWIQRPUONJS-UHFFFAOYSA-N
XLogP0.98
TPSA115.78 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.29
LogP ≤ 50.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-[[4-(dimethylamino)-6-(methylamino)-1,3,5-triazin-2-yl]amino]-2-fluorobenzonitrile
CID 80798763
5-[[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]amino]-2-fluorobenzonitrile
CID 80827082
2-N-(3-fluorophenyl)-6-hydrazinyl-4-N,4-N-dimethyl-1,3,5-triazine-2,4-diamine
CID 80928492
4-[[4-chloro-6-(dimethylamino)-1,3,5-triazin-2-yl]amino]benzene-1,2-dicarbonitrile
CID 107792353
4-N-(3,4-difluorophenyl)-2-N,2-N-dimethyl-1,3,5-triazine-2,4,6-triamine
CID 80763289
2-N-(3-chloro-5-fluorophenyl)-6-hydrazinyl-4-N,4-N-dimethyl-1,3,5-triazine-2,4-diamine
CID 107371206
5-[(4-amino-6-methoxy-1,3,5-triazin-2-yl)amino]-2-fluorobenzonitrile
CID 80826966
5-[(2-amino-6-hydrazinylpyrimidin-4-yl)amino]-2-fluorobenzonitrile
CID 80908581
2-N-(2-fluoro-4-methylphenyl)-6-hydrazinyl-4-N,4-N-dimethyl-1,3,5-triazine-2,4-diamine
CID 80916377
6-hydrazinyl-4-N,4-N-dimethyl-2-N-(4-propylphenyl)-1,3,5-triazine-2,4-diamine
CID 80887308
2-N-(4-bromo-2,5-difluorophenyl)-6-hydrazinyl-4-N,4-N-dimethyl-1,3,5-triazine-2,4-diamine
CID 107608454
5-anilino-2-fluorobenzonitrile
CID 166901089

Frequently Asked Questions

What is the IUPAC name of 5-[[4-(dimethylamino)-6-hydrazinyl-1,3,5-triazin-2-yl]amino]-2-fluorobenzonitrile?
The IUPAC name of 5-[[4-(dimethylamino)-6-hydrazinyl-1,3,5-triazin-2-yl]amino]-2-fluorobenzonitrile (CID 80902716) is 5-[[4-(dimethylamino)-6-hydrazinyl-1,3,5-triazin-2-yl]amino]-2-fluorobenzonitrile.
What is the SMILES notation for 5-[[4-(dimethylamino)-6-hydrazinyl-1,3,5-triazin-2-yl]amino]-2-fluorobenzonitrile?
The canonical SMILES for 5-[[4-(dimethylamino)-6-hydrazinyl-1,3,5-triazin-2-yl]amino]-2-fluorobenzonitrile is CN(C)c1nc(NN)nc(Nc2ccc(F)c(C#N)c2)n1.
What is the InChIKey of 5-[[4-(dimethylamino)-6-hydrazinyl-1,3,5-triazin-2-yl]amino]-2-fluorobenzonitrile?
The InChIKey is WWWCWIQRPUONJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FN8/c1-21(2)12-18-10(17-11(19-12)20-15)16-8-3-4-9(13)7(5-8)6-14/h3-5H,15H2,1-2H3,(H2,16,17,18,19,20).
What are the key properties of 5-[[4-(dimethylamino)-6-hydrazinyl-1,3,5-triazin-2-yl]amino]-2-fluorobenzonitrile?
5-[[4-(dimethylamino)-6-hydrazinyl-1,3,5-triazin-2-yl]amino]-2-fluorobenzonitrile has a molecular weight of 288.29 g/mol, XLogP of 0.98, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(dimethylamino)-6-hydrazinyl-1,3,5-triazin-2-yl]amino]-2-fluorobenzonitrile is sourced from PubChem (CID 80902716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).