ALYLQDGZNGZZIQ-UHFFFAOYSA-N

C₁₉H₁₆F₃N₅O — CID 146968394

About ALYLQDGZNGZZIQ-UHFFFAOYSA-N

ALYLQDGZNGZZIQ-UHFFFAOYSA-N (PubChem CID 146968394) has the molecular formula C₁₉H₁₆F₃N₅O and a molecular weight of 387.37 g/mol. Its IUPAC name is 2-amino-N'-[4-aminooxy-6-[2-(trifluoromethyl)phenyl]-2-pyridinyl]benzenecarboximidamide.

Molecular Properties

• Compound Name: ALYLQDGZNGZZIQ-UHFFFAOYSA-N
• PubChem CID: 146968394
• Molecular Formula: C₁₉H₁₆F₃N₅O
• Molecular Weight: 387.37 g/mol
• Exact Mass: 387.13
• IUPAC Name: 2-amino-N'-[4-aminooxy-6-[2-(trifluoromethyl)phenyl]-2-pyridinyl]benzenecarboximidamide
• SMILES: NOc1cc(N=C(N)c2ccccc2N)nc(-c2ccccc2C(F)(F)F)c1
• InChI: InChI=1S/C19H16F3N5O/c20-19(21,22)14-7-3-1-5-12(14)16-9-11(28-25)10-17(26-16)27-18(24)13-6-2-4-8-15(13)23/h1-10H,23,25H2,(H2,24,26,27)
• InChIKey: ALYLQDGZNGZZIQ-UHFFFAOYSA-N
• XLogP: 3.64
• TPSA: 112.54 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	387.37
LogP ≤ 5	3.64
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', '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'}

Frequently Asked Questions

What is the IUPAC name of ALYLQDGZNGZZIQ-UHFFFAOYSA-N?

The IUPAC name of ALYLQDGZNGZZIQ-UHFFFAOYSA-N (CID 146968394) is 2-amino-N'-[4-aminooxy-6-[2-(trifluoromethyl)phenyl]-2-pyridinyl]benzenecarboximidamide.

What is the SMILES notation for ALYLQDGZNGZZIQ-UHFFFAOYSA-N?

The canonical SMILES for ALYLQDGZNGZZIQ-UHFFFAOYSA-N is NOc1cc(N=C(N)c2ccccc2N)nc(-c2ccccc2C(F)(F)F)c1.

What is the InChIKey of ALYLQDGZNGZZIQ-UHFFFAOYSA-N?

The InChIKey is ALYLQDGZNGZZIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F3N5O/c20-19(21,22)14-7-3-1-5-12(14)16-9-11(28-25)10-17(26-16)27-18(24)13-6-2-4-8-15(13)23/h1-10H,23,25H2,(H2,24,26,27).

What are the key properties of ALYLQDGZNGZZIQ-UHFFFAOYSA-N?

ALYLQDGZNGZZIQ-UHFFFAOYSA-N has a molecular weight of 387.37 g/mol, XLogP of 3.64, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ALYLQDGZNGZZIQ-UHFFFAOYSA-N is sourced from PubChem (CID 146968394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 146968394 — identifiers, structure, computed properties (public domain)

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