(NE)-N-[(2Z)-2-(4-fluorophenyl)-2-[(E)-piperazin-1-ylmethylidenehydrazinylidene]ethylidene]hydroxylamine

C13H16FN5O — CID 135401463

IUPAC(NE)-N-[(2Z)-2-(4-fluorophenyl)-2-[(E)-piperazin-1-ylmethylidenehydrazinylidene]ethylidene]hydroxylamine
SMILESO/N=C/C(=N\N=C\N1CCNCC1)c1ccc(F)cc1
InChIInChI=1S/C13H16FN5O/c14-12-3-1-11(2-4-12)13(9-17-20)18-16-10-19-7-5-15-6-8-19/h1-4,9-10,15,20H,5-8H2/b16-10+,17-9+,18-13+
InChIKeyCYFQDQXUAUWTMG-XTOJTIKQSA-N
MW277.30 g/mol
LogP0.92
Rot. Bonds4

About (NE)-N-[(2Z)-2-(4-fluorophenyl)-2-[(E)-piperazin-1-ylmethylidenehydrazinylidene]ethylidene]hydroxylamine

(NE)-N-[(2Z)-2-(4-fluorophenyl)-2-[(E)-piperazin-1-ylmethylidenehydrazinylidene]ethylidene]hydroxylamine (PubChem CID 135401463) has the molecular formula C13H16FN5O and a molecular weight of 277.30 g/mol. Its IUPAC name is (NE)-N-[(2Z)-2-(4-fluorophenyl)-2-[(E)-piperazin-1-ylmethylidenehydrazinylidene]ethylidene]hydroxylamine.

Molecular Properties

Compound Name(NE)-N-[(2Z)-2-(4-fluorophenyl)-2-[(E)-piperazin-1-ylmethylidenehydrazinylidene]ethylidene]hydroxylamine
PubChem CID135401463
Molecular FormulaC13H16FN5O
Molecular Weight277.30 g/mol
Exact Mass277.13
IUPAC Name(NE)-N-[(2Z)-2-(4-fluorophenyl)-2-[(E)-piperazin-1-ylmethylidenehydrazinylidene]ethylidene]hydroxylamine
SMILESO/N=C/C(=N\N=C\N1CCNCC1)c1ccc(F)cc1
InChIInChI=1S/C13H16FN5O/c14-12-3-1-11(2-4-12)13(9-17-20)18-16-10-19-7-5-15-6-8-19/h1-4,9-10,15,20H,5-8H2/b16-10+,17-9+,18-13+
InChIKeyCYFQDQXUAUWTMG-XTOJTIKQSA-N
XLogP0.92
TPSA72.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.30
LogP ≤ 50.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', '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 (NE)-N-[(2Z)-2-(4-fluorophenyl)-2-[(E)-piperazin-1-ylmethylidenehydrazinylidene]ethylidene]hydroxylamine?
The IUPAC name of (NE)-N-[(2Z)-2-(4-fluorophenyl)-2-[(E)-piperazin-1-ylmethylidenehydrazinylidene]ethylidene]hydroxylamine (CID 135401463) is (NE)-N-[(2Z)-2-(4-fluorophenyl)-2-[(E)-piperazin-1-ylmethylidenehydrazinylidene]ethylidene]hydroxylamine.
What is the SMILES notation for (NE)-N-[(2Z)-2-(4-fluorophenyl)-2-[(E)-piperazin-1-ylmethylidenehydrazinylidene]ethylidene]hydroxylamine?
The canonical SMILES for (NE)-N-[(2Z)-2-(4-fluorophenyl)-2-[(E)-piperazin-1-ylmethylidenehydrazinylidene]ethylidene]hydroxylamine is O/N=C/C(=N\N=C\N1CCNCC1)c1ccc(F)cc1.
What is the InChIKey of (NE)-N-[(2Z)-2-(4-fluorophenyl)-2-[(E)-piperazin-1-ylmethylidenehydrazinylidene]ethylidene]hydroxylamine?
The InChIKey is CYFQDQXUAUWTMG-XTOJTIKQSA-N. The full InChI is InChI=1S/C13H16FN5O/c14-12-3-1-11(2-4-12)13(9-17-20)18-16-10-19-7-5-15-6-8-19/h1-4,9-10,15,20H,5-8H2/b16-10+,17-9+,18-13+.
What are the key properties of (NE)-N-[(2Z)-2-(4-fluorophenyl)-2-[(E)-piperazin-1-ylmethylidenehydrazinylidene]ethylidene]hydroxylamine?
(NE)-N-[(2Z)-2-(4-fluorophenyl)-2-[(E)-piperazin-1-ylmethylidenehydrazinylidene]ethylidene]hydroxylamine has a molecular weight of 277.30 g/mol, XLogP of 0.92, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-[(2Z)-2-(4-fluorophenyl)-2-[(E)-piperazin-1-ylmethylidenehydrazinylidene]ethylidene]hydroxylamine is sourced from PubChem (CID 135401463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).