acetaldehyde;2-methylpropane;2-(2,2,2-trifluoroethylamino)-1-(3,3,4-trimethylpyrrolidin-1-yl)ethanone

C17H33F3N2O2 — CID 167481764

IUPACacetaldehyde;2-methylpropane;2-(2,2,2-trifluoroethylamino)-1-(3,3,4-trimethylpyrrolidin-1-yl)ethanone
SMILESCC(C)C.CC1CN(C(=O)CNCC(F)(F)F)CC1(C)C.CC=O
InChIInChI=1S/C11H19F3N2O.C4H10.C2H4O/c1-8-5-16(7-10(8,2)3)9(17)4-15-6-11(12,13)14;1-4(2)3;1-2-3/h8,15H,4-7H2,1-3H3;4H,1-3H3;2H,1H3
InChIKeyLFOFAAUPUMUFNB-UHFFFAOYSA-N
MW354.46 g/mol
LogP3.51
Rot. Bonds3

About acetaldehyde;2-methylpropane;2-(2,2,2-trifluoroethylamino)-1-(3,3,4-trimethylpyrrolidin-1-yl)ethanone

acetaldehyde;2-methylpropane;2-(2,2,2-trifluoroethylamino)-1-(3,3,4-trimethylpyrrolidin-1-yl)ethanone (PubChem CID 167481764) has the molecular formula C17H33F3N2O2 and a molecular weight of 354.46 g/mol. Its IUPAC name is acetaldehyde;2-methylpropane;2-(2,2,2-trifluoroethylamino)-1-(3,3,4-trimethylpyrrolidin-1-yl)ethanone.

Molecular Properties

Compound Nameacetaldehyde;2-methylpropane;2-(2,2,2-trifluoroethylamino)-1-(3,3,4-trimethylpyrrolidin-1-yl)ethanone
PubChem CID167481764
Molecular FormulaC17H33F3N2O2
Molecular Weight354.46 g/mol
Exact Mass354.25
IUPAC Nameacetaldehyde;2-methylpropane;2-(2,2,2-trifluoroethylamino)-1-(3,3,4-trimethylpyrrolidin-1-yl)ethanone
SMILESCC(C)C.CC1CN(C(=O)CNCC(F)(F)F)CC1(C)C.CC=O
InChIInChI=1S/C11H19F3N2O.C4H10.C2H4O/c1-8-5-16(7-10(8,2)3)9(17)4-15-6-11(12,13)14;1-4(2)3;1-2-3/h8,15H,4-7H2,1-3H3;4H,1-3H3;2H,1H3
InChIKeyLFOFAAUPUMUFNB-UHFFFAOYSA-N
XLogP3.51
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.46
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of acetaldehyde;2-methylpropane;2-(2,2,2-trifluoroethylamino)-1-(3,3,4-trimethylpyrrolidin-1-yl)ethanone?
The IUPAC name of acetaldehyde;2-methylpropane;2-(2,2,2-trifluoroethylamino)-1-(3,3,4-trimethylpyrrolidin-1-yl)ethanone (CID 167481764) is acetaldehyde;2-methylpropane;2-(2,2,2-trifluoroethylamino)-1-(3,3,4-trimethylpyrrolidin-1-yl)ethanone.
What is the SMILES notation for acetaldehyde;2-methylpropane;2-(2,2,2-trifluoroethylamino)-1-(3,3,4-trimethylpyrrolidin-1-yl)ethanone?
The canonical SMILES for acetaldehyde;2-methylpropane;2-(2,2,2-trifluoroethylamino)-1-(3,3,4-trimethylpyrrolidin-1-yl)ethanone is CC(C)C.CC1CN(C(=O)CNCC(F)(F)F)CC1(C)C.CC=O.
What is the InChIKey of acetaldehyde;2-methylpropane;2-(2,2,2-trifluoroethylamino)-1-(3,3,4-trimethylpyrrolidin-1-yl)ethanone?
The InChIKey is LFOFAAUPUMUFNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19F3N2O.C4H10.C2H4O/c1-8-5-16(7-10(8,2)3)9(17)4-15-6-11(12,13)14;1-4(2)3;1-2-3/h8,15H,4-7H2,1-3H3;4H,1-3H3;2H,1H3.
What are the key properties of acetaldehyde;2-methylpropane;2-(2,2,2-trifluoroethylamino)-1-(3,3,4-trimethylpyrrolidin-1-yl)ethanone?
acetaldehyde;2-methylpropane;2-(2,2,2-trifluoroethylamino)-1-(3,3,4-trimethylpyrrolidin-1-yl)ethanone has a molecular weight of 354.46 g/mol, XLogP of 3.51, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for acetaldehyde;2-methylpropane;2-(2,2,2-trifluoroethylamino)-1-(3,3,4-trimethylpyrrolidin-1-yl)ethanone is sourced from PubChem (CID 167481764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).