(1E)-N-(2-fluoroanilino)-2-imino-2-piperidin-1-ylethanimidoyl cyanide

C14H16FN5 — CID 6401026

IUPAC(1E)-N-(2-fluoroanilino)-2-imino-2-piperidin-1-ylethanimidoyl cyanide
SMILES[H]/N=C(C(/C#N)=N/Nc1ccccc1F)\N1CCCCC1
InChIInChI=1S/C14H16FN5/c15-11-6-2-3-7-12(11)18-19-13(10-16)14(17)20-8-4-1-5-9-20/h2-3,6-7,17-18H,1,4-5,8-9H2/b17-14-,19-13+
InChIKeyAHRNUYWGTKTFEV-DUVHDORCSA-N
MW273.31 g/mol
LogP2.58
Rot. Bonds3

About (1E)-N-(2-fluoroanilino)-2-imino-2-piperidin-1-ylethanimidoyl cyanide

(1E)-N-(2-fluoroanilino)-2-imino-2-piperidin-1-ylethanimidoyl cyanide (PubChem CID 6401026) has the molecular formula C14H16FN5 and a molecular weight of 273.31 g/mol. Its IUPAC name is (1E)-N-(2-fluoroanilino)-2-imino-2-piperidin-1-ylethanimidoyl cyanide.

Molecular Properties

Compound Name(1E)-N-(2-fluoroanilino)-2-imino-2-piperidin-1-ylethanimidoyl cyanide
PubChem CID6401026
Molecular FormulaC14H16FN5
Molecular Weight273.31 g/mol
Exact Mass273.14
IUPAC Name(1E)-N-(2-fluoroanilino)-2-imino-2-piperidin-1-ylethanimidoyl cyanide
SMILES[H]/N=C(C(/C#N)=N/Nc1ccccc1F)\N1CCCCC1
InChIInChI=1S/C14H16FN5/c15-11-6-2-3-7-12(11)18-19-13(10-16)14(17)20-8-4-1-5-9-20/h2-3,6-7,17-18H,1,4-5,8-9H2/b17-14-,19-13+
InChIKeyAHRNUYWGTKTFEV-DUVHDORCSA-N
XLogP2.58
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.31
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_imine_A(37)', '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 (1E)-N-(2-fluoroanilino)-2-imino-2-piperidin-1-ylethanimidoyl cyanide?
The IUPAC name of (1E)-N-(2-fluoroanilino)-2-imino-2-piperidin-1-ylethanimidoyl cyanide (CID 6401026) is (1E)-N-(2-fluoroanilino)-2-imino-2-piperidin-1-ylethanimidoyl cyanide.
What is the SMILES notation for (1E)-N-(2-fluoroanilino)-2-imino-2-piperidin-1-ylethanimidoyl cyanide?
The canonical SMILES for (1E)-N-(2-fluoroanilino)-2-imino-2-piperidin-1-ylethanimidoyl cyanide is [H]/N=C(C(/C#N)=N/Nc1ccccc1F)\N1CCCCC1.
What is the InChIKey of (1E)-N-(2-fluoroanilino)-2-imino-2-piperidin-1-ylethanimidoyl cyanide?
The InChIKey is AHRNUYWGTKTFEV-DUVHDORCSA-N. The full InChI is InChI=1S/C14H16FN5/c15-11-6-2-3-7-12(11)18-19-13(10-16)14(17)20-8-4-1-5-9-20/h2-3,6-7,17-18H,1,4-5,8-9H2/b17-14-,19-13+.
What are the key properties of (1E)-N-(2-fluoroanilino)-2-imino-2-piperidin-1-ylethanimidoyl cyanide?
(1E)-N-(2-fluoroanilino)-2-imino-2-piperidin-1-ylethanimidoyl cyanide has a molecular weight of 273.31 g/mol, XLogP of 2.58, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1E)-N-(2-fluoroanilino)-2-imino-2-piperidin-1-ylethanimidoyl cyanide is sourced from PubChem (CID 6401026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).