4-[[3-[2-(4-fluorophenyl)ethynyl]anilino]diazenyl]benzenecarboximidamide

C21H16FN5 — CID 118687525

IUPAC4-[[3-[2-(4-fluorophenyl)ethynyl]anilino]diazenyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(/N=N/Nc2cccc(C#Cc3ccc(F)cc3)c2)cc1
InChIInChI=1S/C21H16FN5/c22-18-10-6-15(7-11-18)4-5-16-2-1-3-20(14-16)26-27-25-19-12-8-17(9-13-19)21(23)24/h1-3,6-14H,(H3,23,24)(H,25,26)
InChIKeyLQRIKHNFKFSUGP-UHFFFAOYSA-N
MW357.39 g/mol
LogP4.62
Rot. Bonds4

About 4-[[3-[2-(4-fluorophenyl)ethynyl]anilino]diazenyl]benzenecarboximidamide

4-[[3-[2-(4-fluorophenyl)ethynyl]anilino]diazenyl]benzenecarboximidamide (PubChem CID 118687525) has the molecular formula C21H16FN5 and a molecular weight of 357.39 g/mol. Its IUPAC name is 4-[[3-[2-(4-fluorophenyl)ethynyl]anilino]diazenyl]benzenecarboximidamide.

Molecular Properties

Compound Name4-[[3-[2-(4-fluorophenyl)ethynyl]anilino]diazenyl]benzenecarboximidamide
PubChem CID118687525
Molecular FormulaC21H16FN5
Molecular Weight357.39 g/mol
Exact Mass357.14
IUPAC Name4-[[3-[2-(4-fluorophenyl)ethynyl]anilino]diazenyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(/N=N/Nc2cccc(C#Cc3ccc(F)cc3)c2)cc1
InChIInChI=1S/C21H16FN5/c22-18-10-6-15(7-11-18)4-5-16-2-1-3-20(14-16)26-27-25-19-12-8-17(9-13-19)21(23)24/h1-3,6-14H,(H3,23,24)(H,25,26)
InChIKeyLQRIKHNFKFSUGP-UHFFFAOYSA-N
XLogP4.62
TPSA86.62 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.39
LogP ≤ 54.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

Diminazene
CID 2354
1,3,5-Triphenylformazan
CID 5463277
Triphenylformazan
CID 5464164
4-[2-(2-Ethynylphenyl)iminohydrazinyl]benzenecarboximidamide
CID 118687529
4-[(3-Ethynylanilino)diazenyl]benzenecarboximidamide
CID 118687533
4-[[3-(2-Phenylethynyl)anilino]diazenyl]benzenecarboximidamide
CID 118687534
4-[2-[2-(2-Phenylethynyl)phenyl]iminohydrazinyl]benzenecarboximidamide
CID 118687537
4-[2-[2-[2-(4-Fluorophenyl)ethynyl]phenyl]iminohydrazinyl]benzenecarboximidamide
CID 118687578
Diazene, phenyl[phenyl(phenylhydrazono)methyl]-
CID 68274
4-[(4-Ethanimidoylanilino)diazenyl]benzenecarboximidamide
CID 88909226
4-[2-(4-Ethynylphenyl)iminohydrazinyl]benzenecarboximidamide
CID 118687574
4-[(3-Phenylanilino)diazenyl]benzenecarboximidamide
CID 118687624

Frequently Asked Questions

What is the IUPAC name of 4-[[3-[2-(4-fluorophenyl)ethynyl]anilino]diazenyl]benzenecarboximidamide?
The IUPAC name of 4-[[3-[2-(4-fluorophenyl)ethynyl]anilino]diazenyl]benzenecarboximidamide (CID 118687525) is 4-[[3-[2-(4-fluorophenyl)ethynyl]anilino]diazenyl]benzenecarboximidamide.
What is the SMILES notation for 4-[[3-[2-(4-fluorophenyl)ethynyl]anilino]diazenyl]benzenecarboximidamide?
The canonical SMILES for 4-[[3-[2-(4-fluorophenyl)ethynyl]anilino]diazenyl]benzenecarboximidamide is [H]/N=C(\N)c1ccc(/N=N/Nc2cccc(C#Cc3ccc(F)cc3)c2)cc1.
What is the InChIKey of 4-[[3-[2-(4-fluorophenyl)ethynyl]anilino]diazenyl]benzenecarboximidamide?
The InChIKey is LQRIKHNFKFSUGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16FN5/c22-18-10-6-15(7-11-18)4-5-16-2-1-3-20(14-16)26-27-25-19-12-8-17(9-13-19)21(23)24/h1-3,6-14H,(H3,23,24)(H,25,26).
What are the key properties of 4-[[3-[2-(4-fluorophenyl)ethynyl]anilino]diazenyl]benzenecarboximidamide?
4-[[3-[2-(4-fluorophenyl)ethynyl]anilino]diazenyl]benzenecarboximidamide has a molecular weight of 357.39 g/mol, XLogP of 4.62, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[2-(4-fluorophenyl)ethynyl]anilino]diazenyl]benzenecarboximidamide is sourced from PubChem (CID 118687525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).