acetaldehyde;1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-2-(2,2,2-trifluoroethylamino)ethanone;2-methylpropane

C17H31F3N2O2 — CID 167481696

IUPACacetaldehyde;1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-2-(2,2,2-trifluoroethylamino)ethanone;2-methylpropane
SMILESCC(C)C.CC1(C)C2CN(C(=O)CNCC(F)(F)F)CC21.CC=O
InChIInChI=1S/C11H17F3N2O.C4H10.C2H4O/c1-10(2)7-4-16(5-8(7)10)9(17)3-15-6-11(12,13)14;1-4(2)3;1-2-3/h7-8,15H,3-6H2,1-2H3;4H,1-3H3;2H,1H3
InChIKeyLDEUVXAWCLWMME-UHFFFAOYSA-N
MW352.44 g/mol
LogP3.12
Rot. Bonds3

About acetaldehyde;1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-2-(2,2,2-trifluoroethylamino)ethanone;2-methylpropane

acetaldehyde;1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-2-(2,2,2-trifluoroethylamino)ethanone;2-methylpropane (PubChem CID 167481696) has the molecular formula C17H31F3N2O2 and a molecular weight of 352.44 g/mol. Its IUPAC name is acetaldehyde;1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-2-(2,2,2-trifluoroethylamino)ethanone;2-methylpropane.

Molecular Properties

Compound Nameacetaldehyde;1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-2-(2,2,2-trifluoroethylamino)ethanone;2-methylpropane
PubChem CID167481696
Molecular FormulaC17H31F3N2O2
Molecular Weight352.44 g/mol
Exact Mass352.23
IUPAC Nameacetaldehyde;1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-2-(2,2,2-trifluoroethylamino)ethanone;2-methylpropane
SMILESCC(C)C.CC1(C)C2CN(C(=O)CNCC(F)(F)F)CC21.CC=O
InChIInChI=1S/C11H17F3N2O.C4H10.C2H4O/c1-10(2)7-4-16(5-8(7)10)9(17)3-15-6-11(12,13)14;1-4(2)3;1-2-3/h7-8,15H,3-6H2,1-2H3;4H,1-3H3;2H,1H3
InChIKeyLDEUVXAWCLWMME-UHFFFAOYSA-N
XLogP3.12
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.44
LogP ≤ 53.12
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;1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-2-(2,2,2-trifluoroethylamino)ethanone;2-methylpropane?
The IUPAC name of acetaldehyde;1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-2-(2,2,2-trifluoroethylamino)ethanone;2-methylpropane (CID 167481696) is acetaldehyde;1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-2-(2,2,2-trifluoroethylamino)ethanone;2-methylpropane.
What is the SMILES notation for acetaldehyde;1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-2-(2,2,2-trifluoroethylamino)ethanone;2-methylpropane?
The canonical SMILES for acetaldehyde;1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-2-(2,2,2-trifluoroethylamino)ethanone;2-methylpropane is CC(C)C.CC1(C)C2CN(C(=O)CNCC(F)(F)F)CC21.CC=O.
What is the InChIKey of acetaldehyde;1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-2-(2,2,2-trifluoroethylamino)ethanone;2-methylpropane?
The InChIKey is LDEUVXAWCLWMME-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17F3N2O.C4H10.C2H4O/c1-10(2)7-4-16(5-8(7)10)9(17)3-15-6-11(12,13)14;1-4(2)3;1-2-3/h7-8,15H,3-6H2,1-2H3;4H,1-3H3;2H,1H3.
What are the key properties of acetaldehyde;1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-2-(2,2,2-trifluoroethylamino)ethanone;2-methylpropane?
acetaldehyde;1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-2-(2,2,2-trifluoroethylamino)ethanone;2-methylpropane has a molecular weight of 352.44 g/mol, XLogP of 3.12, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for acetaldehyde;1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-2-(2,2,2-trifluoroethylamino)ethanone;2-methylpropane is sourced from PubChem (CID 167481696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).