formic acid;2-(methylamino)-1-(3,3,4-trimethylpyrrolidin-1-yl)ethanone;2-methylpropane;2,2,2-trifluoroacetaldehyde

C17H33F3N2O4 — CID 167523103

About formic acid;2-(methylamino)-1-(3,3,4-trimethylpyrrolidin-1-yl)ethanone;2-methylpropane;2,2,2-trifluoroacetaldehyde

formic acid;2-(methylamino)-1-(3,3,4-trimethylpyrrolidin-1-yl)ethanone;2-methylpropane;2,2,2-trifluoroacetaldehyde (PubChem CID 167523103) has the molecular formula C17H33F3N2O4 and a molecular weight of 386.46 g/mol. Its IUPAC name is formic acid;2-(methylamino)-1-(3,3,4-trimethylpyrrolidin-1-yl)ethanone;2-methylpropane;2,2,2-trifluoroacetaldehyde.

Molecular Properties

• Compound Name: formic acid;2-(methylamino)-1-(3,3,4-trimethylpyrrolidin-1-yl)ethanone;2-methylpropane;2,2,2-trifluoroacetaldehyde
• PubChem CID: 167523103
• Molecular Formula: C17H33F3N2O4
• Molecular Weight: 386.46 g/mol
• Exact Mass: 386.24
• IUPAC Name: formic acid;2-(methylamino)-1-(3,3,4-trimethylpyrrolidin-1-yl)ethanone;2-methylpropane;2,2,2-trifluoroacetaldehyde
• SMILES: CC(C)C.CNCC(=O)N1CC(C)C(C)(C)C1.O=CC(F)(F)F.O=CO
• InChI: InChI=1S/C10H20N2O.C4H10.C2HF3O.CH2O2/c1-8-6-12(7-10(8,2)3)9(13)5-11-4;1-4(2)3;3-2(4,5)1-6;2-1-3/h8,11H,5-7H2,1-4H3;4H,1-3H3;1H;1H,(H,2,3)
• InChIKey: PPISWNCJKXNUEG-UHFFFAOYSA-N
• XLogP: 2.82
• TPSA: 86.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	386.46
LogP ≤ 5	2.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of formic acid;2-(methylamino)-1-(3,3,4-trimethylpyrrolidin-1-yl)ethanone;2-methylpropane;2,2,2-trifluoroacetaldehyde?

The IUPAC name of formic acid;2-(methylamino)-1-(3,3,4-trimethylpyrrolidin-1-yl)ethanone;2-methylpropane;2,2,2-trifluoroacetaldehyde (CID 167523103) is formic acid;2-(methylamino)-1-(3,3,4-trimethylpyrrolidin-1-yl)ethanone;2-methylpropane;2,2,2-trifluoroacetaldehyde.

What is the SMILES notation for formic acid;2-(methylamino)-1-(3,3,4-trimethylpyrrolidin-1-yl)ethanone;2-methylpropane;2,2,2-trifluoroacetaldehyde?

The canonical SMILES for formic acid;2-(methylamino)-1-(3,3,4-trimethylpyrrolidin-1-yl)ethanone;2-methylpropane;2,2,2-trifluoroacetaldehyde is CC(C)C.CNCC(=O)N1CC(C)C(C)(C)C1.O=CC(F)(F)F.O=CO.

What is the InChIKey of formic acid;2-(methylamino)-1-(3,3,4-trimethylpyrrolidin-1-yl)ethanone;2-methylpropane;2,2,2-trifluoroacetaldehyde?

The InChIKey is PPISWNCJKXNUEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20N2O.C4H10.C2HF3O.CH2O2/c1-8-6-12(7-10(8,2)3)9(13)5-11-4;1-4(2)3;3-2(4,5)1-6;2-1-3/h8,11H,5-7H2,1-4H3;4H,1-3H3;1H;1H,(H,2,3).

What are the key properties of formic acid;2-(methylamino)-1-(3,3,4-trimethylpyrrolidin-1-yl)ethanone;2-methylpropane;2,2,2-trifluoroacetaldehyde?

formic acid;2-(methylamino)-1-(3,3,4-trimethylpyrrolidin-1-yl)ethanone;2-methylpropane;2,2,2-trifluoroacetaldehyde has a molecular weight of 386.46 g/mol, XLogP of 2.82, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for formic acid;2-(methylamino)-1-(3,3,4-trimethylpyrrolidin-1-yl)ethanone;2-methylpropane;2,2,2-trifluoroacetaldehyde is sourced from PubChem (CID 167523103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).