Ethane;1-methyl-4-(trifluoromethyl)pyrrolidine-3-carbaldehyde

C₉H₁₆F₃NO — CID 156736470

About Ethane;1-methyl-4-(trifluoromethyl)pyrrolidine-3-carbaldehyde

Ethane;1-methyl-4-(trifluoromethyl)pyrrolidine-3-carbaldehyde (PubChem CID 156736470) has the molecular formula C₉H₁₆F₃NO and a molecular weight of 211.23 g/mol. Its IUPAC name is ethane;1-methyl-4-(trifluoromethyl)pyrrolidine-3-carbaldehyde.

Molecular Properties

• Compound Name: Ethane;1-methyl-4-(trifluoromethyl)pyrrolidine-3-carbaldehyde
• PubChem CID: 156736470
• Molecular Formula: C₉H₁₆F₃NO
• Molecular Weight: 211.23 g/mol
• Exact Mass: 211.12
• IUPAC Name: ethane;1-methyl-4-(trifluoromethyl)pyrrolidine-3-carbaldehyde
• SMILES: CC.CN1CC(C=O)C(C(F)(F)F)C1
• InChI: InChI=1S/C7H10F3NO.C2H6/c1-11-2-5(4-12)6(3-11)7(8,9)10;1-2/h4-6H,2-3H2,1H3;1-2H3
• InChIKey: JCULYUBGQKYXLH-UHFFFAOYSA-N
• XLogP: 1.95
• TPSA: 20.31 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 1
• Heavy Atoms: 14
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	211.23
LogP ≤ 5	1.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of Ethane;1-methyl-4-(trifluoromethyl)pyrrolidine-3-carbaldehyde?

The IUPAC name of Ethane;1-methyl-4-(trifluoromethyl)pyrrolidine-3-carbaldehyde (CID 156736470) is ethane;1-methyl-4-(trifluoromethyl)pyrrolidine-3-carbaldehyde.

What is the SMILES notation for Ethane;1-methyl-4-(trifluoromethyl)pyrrolidine-3-carbaldehyde?

The canonical SMILES for Ethane;1-methyl-4-(trifluoromethyl)pyrrolidine-3-carbaldehyde is CC.CN1CC(C=O)C(C(F)(F)F)C1.

What is the InChIKey of Ethane;1-methyl-4-(trifluoromethyl)pyrrolidine-3-carbaldehyde?

The InChIKey is JCULYUBGQKYXLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10F3NO.C2H6/c1-11-2-5(4-12)6(3-11)7(8,9)10;1-2/h4-6H,2-3H2,1H3;1-2H3.

What are the key properties of Ethane;1-methyl-4-(trifluoromethyl)pyrrolidine-3-carbaldehyde?

Ethane;1-methyl-4-(trifluoromethyl)pyrrolidine-3-carbaldehyde has a molecular weight of 211.23 g/mol, XLogP of 1.95, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for Ethane;1-methyl-4-(trifluoromethyl)pyrrolidine-3-carbaldehyde is sourced from PubChem (CID 156736470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 156736470 — identifiers, structure, computed properties (public domain)

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