4-[2-[2-[2-(4-fluorophenyl)ethynyl]phenyl]iminohydrazinyl]benzenecarboximidamide

C21H16FN5 — CID 118687578

IUPAC4-[2-[2-[2-(4-fluorophenyl)ethynyl]phenyl]iminohydrazinyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(N/N=N/c2ccccc2C#Cc2ccc(F)cc2)cc1
InChIInChI=1S/C21H16FN5/c22-18-11-6-15(7-12-18)5-8-16-3-1-2-4-20(16)26-27-25-19-13-9-17(10-14-19)21(23)24/h1-4,6-7,9-14H,(H3,23,24)(H,25,26)
InChIKeyLIURZZYVLVZLBU-UHFFFAOYSA-N
MW357.39 g/mol
LogP4.62
Rot. Bonds4

About 4-[2-[2-[2-(4-fluorophenyl)ethynyl]phenyl]iminohydrazinyl]benzenecarboximidamide

4-[2-[2-[2-(4-fluorophenyl)ethynyl]phenyl]iminohydrazinyl]benzenecarboximidamide (PubChem CID 118687578) has the molecular formula C21H16FN5 and a molecular weight of 357.39 g/mol. Its IUPAC name is 4-[2-[2-[2-(4-fluorophenyl)ethynyl]phenyl]iminohydrazinyl]benzenecarboximidamide.

Molecular Properties

Compound Name4-[2-[2-[2-(4-fluorophenyl)ethynyl]phenyl]iminohydrazinyl]benzenecarboximidamide
PubChem CID118687578
Molecular FormulaC21H16FN5
Molecular Weight357.39 g/mol
Exact Mass357.14
IUPAC Name4-[2-[2-[2-(4-fluorophenyl)ethynyl]phenyl]iminohydrazinyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(N/N=N/c2ccccc2C#Cc2ccc(F)cc2)cc1
InChIInChI=1S/C21H16FN5/c22-18-11-6-15(7-12-18)5-8-16-3-1-2-4-20(16)26-27-25-19-13-9-17(10-14-19)21(23)24/h1-4,6-7,9-14H,(H3,23,24)(H,25,26)
InChIKeyLIURZZYVLVZLBU-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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Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-[2-(4-fluorophenyl)ethynyl]phenyl]iminohydrazinyl]benzenecarboximidamide?
The IUPAC name of 4-[2-[2-[2-(4-fluorophenyl)ethynyl]phenyl]iminohydrazinyl]benzenecarboximidamide (CID 118687578) is 4-[2-[2-[2-(4-fluorophenyl)ethynyl]phenyl]iminohydrazinyl]benzenecarboximidamide.
What is the SMILES notation for 4-[2-[2-[2-(4-fluorophenyl)ethynyl]phenyl]iminohydrazinyl]benzenecarboximidamide?
The canonical SMILES for 4-[2-[2-[2-(4-fluorophenyl)ethynyl]phenyl]iminohydrazinyl]benzenecarboximidamide is [H]/N=C(\N)c1ccc(N/N=N/c2ccccc2C#Cc2ccc(F)cc2)cc1.
What is the InChIKey of 4-[2-[2-[2-(4-fluorophenyl)ethynyl]phenyl]iminohydrazinyl]benzenecarboximidamide?
The InChIKey is LIURZZYVLVZLBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16FN5/c22-18-11-6-15(7-12-18)5-8-16-3-1-2-4-20(16)26-27-25-19-13-9-17(10-14-19)21(23)24/h1-4,6-7,9-14H,(H3,23,24)(H,25,26).
What are the key properties of 4-[2-[2-[2-(4-fluorophenyl)ethynyl]phenyl]iminohydrazinyl]benzenecarboximidamide?
4-[2-[2-[2-(4-fluorophenyl)ethynyl]phenyl]iminohydrazinyl]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-[2-[2-[2-(4-fluorophenyl)ethynyl]phenyl]iminohydrazinyl]benzenecarboximidamide is sourced from PubChem (CID 118687578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).