JRAZQOZBCUOKCP-UHFFFAOYSA-N

C₁₁H₁₁F₃N₂O — CID 162586380

About JRAZQOZBCUOKCP-UHFFFAOYSA-N

JRAZQOZBCUOKCP-UHFFFAOYSA-N (PubChem CID 162586380) has the molecular formula C₁₁H₁₁F₃N₂O and a molecular weight of 244.22 g/mol. Its IUPAC name is 4-(2,2,2-trifluoro-1-prop-2-enoxyethyl)-1,2-dihydropyridine-2-carbonitrile.

Molecular Properties

• Compound Name: JRAZQOZBCUOKCP-UHFFFAOYSA-N
• PubChem CID: 162586380
• Molecular Formula: C₁₁H₁₁F₃N₂O
• Molecular Weight: 244.22 g/mol
• Exact Mass: 244.08
• IUPAC Name: 4-(2,2,2-trifluoro-1-prop-2-enoxyethyl)-1,2-dihydropyridine-2-carbonitrile
• SMILES: C=CCOC(C1=CC(C#N)NC=C1)C(F)(F)F
• InChI: InChI=1S/C11H11F3N2O/c1-2-5-17-10(11(12,13)14)8-3-4-16-9(6-8)7-15/h2-4,6,9-10,16H,1,5H2
• InChIKey: JRAZQOZBCUOKCP-UHFFFAOYSA-N
• XLogP: 2.06
• TPSA: 45.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 17
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	244.22
LogP ≤ 5	2.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of JRAZQOZBCUOKCP-UHFFFAOYSA-N (CID 162586380) is 4-(2,2,2-trifluoro-1-prop-2-enoxyethyl)-1,2-dihydropyridine-2-carbonitrile.

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

The canonical SMILES for JRAZQOZBCUOKCP-UHFFFAOYSA-N is C=CCOC(C1=CC(C#N)NC=C1)C(F)(F)F.

What is the InChIKey of JRAZQOZBCUOKCP-UHFFFAOYSA-N?

The InChIKey is JRAZQOZBCUOKCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F3N2O/c1-2-5-17-10(11(12,13)14)8-3-4-16-9(6-8)7-15/h2-4,6,9-10,16H,1,5H2.

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

JRAZQOZBCUOKCP-UHFFFAOYSA-N has a molecular weight of 244.22 g/mol, XLogP of 2.06, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for JRAZQOZBCUOKCP-UHFFFAOYSA-N is sourced from PubChem (CID 162586380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 162586380 — identifiers, structure, computed properties (public domain)

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