(1E)-2-(azepan-1-yl)-N-(4-fluoroanilino)-2-iminoethanimidoyl cyanide

C15H18FN5 — CID 6401053

IUPAC(1E)-2-(azepan-1-yl)-N-(4-fluoroanilino)-2-iminoethanimidoyl cyanide
SMILES[H]/N=C(C(\C#N)=N\Nc1ccc(F)cc1)/N1CCCCCC1
InChIInChI=1S/C15H18FN5/c16-12-5-7-13(8-6-12)19-20-14(11-17)15(18)21-9-3-1-2-4-10-21/h5-8,18-19H,1-4,9-10H2/b18-15+,20-14+
InChIKeyWQYBDDGWPPVYBG-IWSLWXFRSA-N
MW287.34 g/mol
LogP2.97
Rot. Bonds3

About (1E)-2-(azepan-1-yl)-N-(4-fluoroanilino)-2-iminoethanimidoyl cyanide

(1E)-2-(azepan-1-yl)-N-(4-fluoroanilino)-2-iminoethanimidoyl cyanide (PubChem CID 6401053) has the molecular formula C15H18FN5 and a molecular weight of 287.34 g/mol. Its IUPAC name is (1E)-2-(azepan-1-yl)-N-(4-fluoroanilino)-2-iminoethanimidoyl cyanide.

Molecular Properties

Compound Name(1E)-2-(azepan-1-yl)-N-(4-fluoroanilino)-2-iminoethanimidoyl cyanide
PubChem CID6401053
Molecular FormulaC15H18FN5
Molecular Weight287.34 g/mol
Exact Mass287.15
IUPAC Name(1E)-2-(azepan-1-yl)-N-(4-fluoroanilino)-2-iminoethanimidoyl cyanide
SMILES[H]/N=C(C(\C#N)=N\Nc1ccc(F)cc1)/N1CCCCCC1
InChIInChI=1S/C15H18FN5/c16-12-5-7-13(8-6-12)19-20-14(11-17)15(18)21-9-3-1-2-4-10-21/h5-8,18-19H,1-4,9-10H2/b18-15+,20-14+
InChIKeyWQYBDDGWPPVYBG-IWSLWXFRSA-N
XLogP2.97
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.34
LogP ≤ 52.97
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)-2-(azepan-1-yl)-N-(4-fluoroanilino)-2-iminoethanimidoyl cyanide?
The IUPAC name of (1E)-2-(azepan-1-yl)-N-(4-fluoroanilino)-2-iminoethanimidoyl cyanide (CID 6401053) is (1E)-2-(azepan-1-yl)-N-(4-fluoroanilino)-2-iminoethanimidoyl cyanide.
What is the SMILES notation for (1E)-2-(azepan-1-yl)-N-(4-fluoroanilino)-2-iminoethanimidoyl cyanide?
The canonical SMILES for (1E)-2-(azepan-1-yl)-N-(4-fluoroanilino)-2-iminoethanimidoyl cyanide is [H]/N=C(C(\C#N)=N\Nc1ccc(F)cc1)/N1CCCCCC1.
What is the InChIKey of (1E)-2-(azepan-1-yl)-N-(4-fluoroanilino)-2-iminoethanimidoyl cyanide?
The InChIKey is WQYBDDGWPPVYBG-IWSLWXFRSA-N. The full InChI is InChI=1S/C15H18FN5/c16-12-5-7-13(8-6-12)19-20-14(11-17)15(18)21-9-3-1-2-4-10-21/h5-8,18-19H,1-4,9-10H2/b18-15+,20-14+.
What are the key properties of (1E)-2-(azepan-1-yl)-N-(4-fluoroanilino)-2-iminoethanimidoyl cyanide?
(1E)-2-(azepan-1-yl)-N-(4-fluoroanilino)-2-iminoethanimidoyl cyanide has a molecular weight of 287.34 g/mol, XLogP of 2.97, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1E)-2-(azepan-1-yl)-N-(4-fluoroanilino)-2-iminoethanimidoyl cyanide is sourced from PubChem (CID 6401053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).