1-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-(2,2,2-trifluoroethylamino)ethanone

C12H20F3N3O — CID 79079206

IUPAC1-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-(2,2,2-trifluoroethylamino)ethanone
SMILESCN1C2CCC1CN(C(=O)CNCC(F)(F)F)CC2
InChIInChI=1S/C12H20F3N3O/c1-17-9-2-3-10(17)7-18(5-4-9)11(19)6-16-8-12(13,14)15/h9-10,16H,2-8H2,1H3
InChIKeyGHMKFWGNPQKUMQ-UHFFFAOYSA-N
MW279.31 g/mol
LogP0.83
Rot. Bonds3

About 1-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-(2,2,2-trifluoroethylamino)ethanone

1-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-(2,2,2-trifluoroethylamino)ethanone (PubChem CID 79079206) has the molecular formula C12H20F3N3O and a molecular weight of 279.31 g/mol. Its IUPAC name is 1-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-(2,2,2-trifluoroethylamino)ethanone.

Molecular Properties

Compound Name1-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-(2,2,2-trifluoroethylamino)ethanone
PubChem CID79079206
Molecular FormulaC12H20F3N3O
Molecular Weight279.31 g/mol
Exact Mass279.16
IUPAC Name1-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-(2,2,2-trifluoroethylamino)ethanone
SMILESCN1C2CCC1CN(C(=O)CNCC(F)(F)F)CC2
InChIInChI=1S/C12H20F3N3O/c1-17-9-2-3-10(17)7-18(5-4-9)11(19)6-16-8-12(13,14)15/h9-10,16H,2-8H2,1H3
InChIKeyGHMKFWGNPQKUMQ-UHFFFAOYSA-N
XLogP0.83
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.31
LogP ≤ 50.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-(2,2,2-trifluoroethylamino)ethanone?
The IUPAC name of 1-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-(2,2,2-trifluoroethylamino)ethanone (CID 79079206) is 1-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-(2,2,2-trifluoroethylamino)ethanone.
What is the SMILES notation for 1-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-(2,2,2-trifluoroethylamino)ethanone?
The canonical SMILES for 1-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-(2,2,2-trifluoroethylamino)ethanone is CN1C2CCC1CN(C(=O)CNCC(F)(F)F)CC2.
What is the InChIKey of 1-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-(2,2,2-trifluoroethylamino)ethanone?
The InChIKey is GHMKFWGNPQKUMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20F3N3O/c1-17-9-2-3-10(17)7-18(5-4-9)11(19)6-16-8-12(13,14)15/h9-10,16H,2-8H2,1H3.
What are the key properties of 1-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-(2,2,2-trifluoroethylamino)ethanone?
1-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-(2,2,2-trifluoroethylamino)ethanone has a molecular weight of 279.31 g/mol, XLogP of 0.83, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-(2,2,2-trifluoroethylamino)ethanone is sourced from PubChem (CID 79079206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).