VGAZRULXBIDNLH-UHFFFAOYSA-N

C₁₄H₁₆F₃N₅ — CID 142722481

About VGAZRULXBIDNLH-UHFFFAOYSA-N

VGAZRULXBIDNLH-UHFFFAOYSA-N (PubChem CID 142722481) has the molecular formula C₁₄H₁₆F₃N₅ and a molecular weight of 311.31 g/mol. Its IUPAC name is N'-[N'-[4-(trifluoromethyl)phenyl]carbamimidoyl]-3,6-dihydro-2H-pyridine-1-carboximidamide.

Molecular Properties

• Compound Name: VGAZRULXBIDNLH-UHFFFAOYSA-N
• PubChem CID: 142722481
• Molecular Formula: C₁₄H₁₆F₃N₅
• Molecular Weight: 311.31 g/mol
• Exact Mass: 311.14
• IUPAC Name: N'-[N'-[4-(trifluoromethyl)phenyl]carbamimidoyl]-3,6-dihydro-2H-pyridine-1-carboximidamide
• SMILES: N/C(=N/C(N)=N/c1ccc(C(F)(F)F)cc1)N1CC=CCC1
• InChI: InChI=1S/C14H16F3N5/c15-14(16,17)10-4-6-11(7-5-10)20-12(18)21-13(19)22-8-2-1-3-9-22/h1-2,4-7H,3,8-9H2,(H4,18,19,20,21)
• InChIKey: VGAZRULXBIDNLH-UHFFFAOYSA-N
• XLogP: 2.23
• TPSA: 80.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 1
• Rotatable Bonds: 1
• Heavy Atoms: 22
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	311.31
LogP ≤ 5	2.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of VGAZRULXBIDNLH-UHFFFAOYSA-N (CID 142722481) is N'-[N'-[4-(trifluoromethyl)phenyl]carbamimidoyl]-3,6-dihydro-2H-pyridine-1-carboximidamide.

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

The canonical SMILES for VGAZRULXBIDNLH-UHFFFAOYSA-N is N/C(=N/C(N)=N/c1ccc(C(F)(F)F)cc1)N1CC=CCC1.

What is the InChIKey of VGAZRULXBIDNLH-UHFFFAOYSA-N?

The InChIKey is VGAZRULXBIDNLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F3N5/c15-14(16,17)10-4-6-11(7-5-10)20-12(18)21-13(19)22-8-2-1-3-9-22/h1-2,4-7H,3,8-9H2,(H4,18,19,20,21).

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

VGAZRULXBIDNLH-UHFFFAOYSA-N has a molecular weight of 311.31 g/mol, XLogP of 2.23, 1 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for VGAZRULXBIDNLH-UHFFFAOYSA-N is sourced from PubChem (CID 142722481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 142722481 — identifiers, structure, computed properties (public domain)

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