QFPFUSYJAUZOHX-UHFFFAOYSA-N

C₁₁H₁₂F₆N₄ — CID 143574021

About QFPFUSYJAUZOHX-UHFFFAOYSA-N

QFPFUSYJAUZOHX-UHFFFAOYSA-N (PubChem CID 143574021) has the molecular formula C₁₁H₁₂F₆N₄ and a molecular weight of 314.23 g/mol. Its IUPAC name is 2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-(methylamino)guanidine.

Molecular Properties

• Compound Name: QFPFUSYJAUZOHX-UHFFFAOYSA-N
• PubChem CID: 143574021
• Molecular Formula: C₁₁H₁₂F₆N₄
• Molecular Weight: 314.23 g/mol
• Exact Mass: 314.10
• IUPAC Name: 2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-(methylamino)guanidine
• SMILES: CNN/C(N)=N/Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1
• InChI: InChI=1S/C11H12F6N4/c1-19-21-9(18)20-5-6-2-7(10(12,13)14)4-8(3-6)11(15,16)17/h2-4,19H,5H2,1H3,(H3,18,20,21)
• InChIKey: QFPFUSYJAUZOHX-UHFFFAOYSA-N
• XLogP: 2.26
• TPSA: 62.44 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 21
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	314.23
LogP ≤ 5	2.26
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'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 QFPFUSYJAUZOHX-UHFFFAOYSA-N?

The IUPAC name of QFPFUSYJAUZOHX-UHFFFAOYSA-N (CID 143574021) is 2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-(methylamino)guanidine.

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

The canonical SMILES for QFPFUSYJAUZOHX-UHFFFAOYSA-N is CNN/C(N)=N/Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1.

What is the InChIKey of QFPFUSYJAUZOHX-UHFFFAOYSA-N?

The InChIKey is QFPFUSYJAUZOHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F6N4/c1-19-21-9(18)20-5-6-2-7(10(12,13)14)4-8(3-6)11(15,16)17/h2-4,19H,5H2,1H3,(H3,18,20,21).

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

QFPFUSYJAUZOHX-UHFFFAOYSA-N has a molecular weight of 314.23 g/mol, XLogP of 2.26, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for QFPFUSYJAUZOHX-UHFFFAOYSA-N is sourced from PubChem (CID 143574021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 143574021 — identifiers, structure, computed properties (public domain)

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