N-[2-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-2-oxoethyl]-2,2,2-trifluoroacetamide;ethane;2-methylpropane;N-propan-2-ylformamide

C23H46F3N3O3 — CID 167521459

IUPACN-[2-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-2-oxoethyl]-2,2,2-trifluoroacetamide;ethane;2-methylpropane;N-propan-2-ylformamide
SMILESCC.CC.CC(C)C.CC(C)NC=O.CC1(C)C2CN(C(=O)CNC(=O)C(F)(F)F)CC21
InChIInChI=1S/C11H15F3N2O2.C4H9NO.C4H10.2C2H6/c1-10(2)6-4-16(5-7(6)10)8(17)3-15-9(18)11(12,13)14;1-4(2)5-3-6;1-4(2)3;2*1-2/h6-7H,3-5H2,1-2H3,(H,15,18);3-4H,1-2H3,(H,5,6);4H,1-3H3;2*1-2H3
InChIKeyFKEWUDJHWJRGJW-UHFFFAOYSA-N
MW469.63 g/mol
LogP4.63
Rot. Bonds4

About N-[2-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-2-oxoethyl]-2,2,2-trifluoroacetamide;ethane;2-methylpropane;N-propan-2-ylformamide

N-[2-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-2-oxoethyl]-2,2,2-trifluoroacetamide;ethane;2-methylpropane;N-propan-2-ylformamide (PubChem CID 167521459) has the molecular formula C23H46F3N3O3 and a molecular weight of 469.63 g/mol. Its IUPAC name is N-[2-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-2-oxoethyl]-2,2,2-trifluoroacetamide;ethane;2-methylpropane;N-propan-2-ylformamide.

Molecular Properties

Compound NameN-[2-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-2-oxoethyl]-2,2,2-trifluoroacetamide;ethane;2-methylpropane;N-propan-2-ylformamide
PubChem CID167521459
Molecular FormulaC23H46F3N3O3
Molecular Weight469.63 g/mol
Exact Mass469.35
IUPAC NameN-[2-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-2-oxoethyl]-2,2,2-trifluoroacetamide;ethane;2-methylpropane;N-propan-2-ylformamide
SMILESCC.CC.CC(C)C.CC(C)NC=O.CC1(C)C2CN(C(=O)CNC(=O)C(F)(F)F)CC21
InChIInChI=1S/C11H15F3N2O2.C4H9NO.C4H10.2C2H6/c1-10(2)6-4-16(5-7(6)10)8(17)3-15-9(18)11(12,13)14;1-4(2)5-3-6;1-4(2)3;2*1-2/h6-7H,3-5H2,1-2H3,(H,15,18);3-4H,1-2H3,(H,5,6);4H,1-3H3;2*1-2H3
InChIKeyFKEWUDJHWJRGJW-UHFFFAOYSA-N
XLogP4.63
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.63
LogP ≤ 54.63
H-Bond Donors ≤ 52
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 N-[2-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-2-oxoethyl]-2,2,2-trifluoroacetamide;ethane;2-methylpropane;N-propan-2-ylformamide?
The IUPAC name of N-[2-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-2-oxoethyl]-2,2,2-trifluoroacetamide;ethane;2-methylpropane;N-propan-2-ylformamide (CID 167521459) is N-[2-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-2-oxoethyl]-2,2,2-trifluoroacetamide;ethane;2-methylpropane;N-propan-2-ylformamide.
What is the SMILES notation for N-[2-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-2-oxoethyl]-2,2,2-trifluoroacetamide;ethane;2-methylpropane;N-propan-2-ylformamide?
The canonical SMILES for N-[2-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-2-oxoethyl]-2,2,2-trifluoroacetamide;ethane;2-methylpropane;N-propan-2-ylformamide is CC.CC.CC(C)C.CC(C)NC=O.CC1(C)C2CN(C(=O)CNC(=O)C(F)(F)F)CC21.
What is the InChIKey of N-[2-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-2-oxoethyl]-2,2,2-trifluoroacetamide;ethane;2-methylpropane;N-propan-2-ylformamide?
The InChIKey is FKEWUDJHWJRGJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15F3N2O2.C4H9NO.C4H10.2C2H6/c1-10(2)6-4-16(5-7(6)10)8(17)3-15-9(18)11(12,13)14;1-4(2)5-3-6;1-4(2)3;2*1-2/h6-7H,3-5H2,1-2H3,(H,15,18);3-4H,1-2H3,(H,5,6);4H,1-3H3;2*1-2H3.
What are the key properties of N-[2-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-2-oxoethyl]-2,2,2-trifluoroacetamide;ethane;2-methylpropane;N-propan-2-ylformamide?
N-[2-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-2-oxoethyl]-2,2,2-trifluoroacetamide;ethane;2-methylpropane;N-propan-2-ylformamide has a molecular weight of 469.63 g/mol, XLogP of 4.63, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-2-oxoethyl]-2,2,2-trifluoroacetamide;ethane;2-methylpropane;N-propan-2-ylformamide is sourced from PubChem (CID 167521459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).