1-(3,8-diazabicyclo[3.2.1]octan-8-yl)-2-(2,2,2-trifluoroethoxy)ethanone;ethane

C12H21F3N2O2 — CID 145332332

IUPAC1-(3,8-diazabicyclo[3.2.1]octan-8-yl)-2-(2,2,2-trifluoroethoxy)ethanone;ethane
SMILESCC.O=C(COCC(F)(F)F)N1C2CCC1CNC2
InChIInChI=1S/C10H15F3N2O2.C2H6/c11-10(12,13)6-17-5-9(16)15-7-1-2-8(15)4-14-3-7;1-2/h7-8,14H,1-6H2;1-2H3
InChIKeyQPSWWOSQUACNJK-UHFFFAOYSA-N
MW282.31 g/mol
LogP1.55
Rot. Bonds3

About 1-(3,8-diazabicyclo[3.2.1]octan-8-yl)-2-(2,2,2-trifluoroethoxy)ethanone;ethane

1-(3,8-diazabicyclo[3.2.1]octan-8-yl)-2-(2,2,2-trifluoroethoxy)ethanone;ethane (PubChem CID 145332332) has the molecular formula C12H21F3N2O2 and a molecular weight of 282.31 g/mol. Its IUPAC name is 1-(3,8-diazabicyclo[3.2.1]octan-8-yl)-2-(2,2,2-trifluoroethoxy)ethanone;ethane.

Molecular Properties

Compound Name1-(3,8-diazabicyclo[3.2.1]octan-8-yl)-2-(2,2,2-trifluoroethoxy)ethanone;ethane
PubChem CID145332332
Molecular FormulaC12H21F3N2O2
Molecular Weight282.31 g/mol
Exact Mass282.16
IUPAC Name1-(3,8-diazabicyclo[3.2.1]octan-8-yl)-2-(2,2,2-trifluoroethoxy)ethanone;ethane
SMILESCC.O=C(COCC(F)(F)F)N1C2CCC1CNC2
InChIInChI=1S/C10H15F3N2O2.C2H6/c11-10(12,13)6-17-5-9(16)15-7-1-2-8(15)4-14-3-7;1-2/h7-8,14H,1-6H2;1-2H3
InChIKeyQPSWWOSQUACNJK-UHFFFAOYSA-N
XLogP1.55
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.31
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(3,8-diazabicyclo[3.2.1]octan-8-yl)-2-(2,2,2-trifluoroethoxy)ethanone;ethane?
The IUPAC name of 1-(3,8-diazabicyclo[3.2.1]octan-8-yl)-2-(2,2,2-trifluoroethoxy)ethanone;ethane (CID 145332332) is 1-(3,8-diazabicyclo[3.2.1]octan-8-yl)-2-(2,2,2-trifluoroethoxy)ethanone;ethane.
What is the SMILES notation for 1-(3,8-diazabicyclo[3.2.1]octan-8-yl)-2-(2,2,2-trifluoroethoxy)ethanone;ethane?
The canonical SMILES for 1-(3,8-diazabicyclo[3.2.1]octan-8-yl)-2-(2,2,2-trifluoroethoxy)ethanone;ethane is CC.O=C(COCC(F)(F)F)N1C2CCC1CNC2.
What is the InChIKey of 1-(3,8-diazabicyclo[3.2.1]octan-8-yl)-2-(2,2,2-trifluoroethoxy)ethanone;ethane?
The InChIKey is QPSWWOSQUACNJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15F3N2O2.C2H6/c11-10(12,13)6-17-5-9(16)15-7-1-2-8(15)4-14-3-7;1-2/h7-8,14H,1-6H2;1-2H3.
What are the key properties of 1-(3,8-diazabicyclo[3.2.1]octan-8-yl)-2-(2,2,2-trifluoroethoxy)ethanone;ethane?
1-(3,8-diazabicyclo[3.2.1]octan-8-yl)-2-(2,2,2-trifluoroethoxy)ethanone;ethane has a molecular weight of 282.31 g/mol, XLogP of 1.55, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,8-diazabicyclo[3.2.1]octan-8-yl)-2-(2,2,2-trifluoroethoxy)ethanone;ethane is sourced from PubChem (CID 145332332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).