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

C13H21F3N2O2 — CID 137444403

IUPAC1-(3-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)-2-(2,2,2-trifluoroethoxy)ethanone
SMILESCC(C)N1CC2CCC(C1)N2C(=O)COCC(F)(F)F
InChIInChI=1S/C13H21F3N2O2/c1-9(2)17-5-10-3-4-11(6-17)18(10)12(19)7-20-8-13(14,15)16/h9-11H,3-8H2,1-2H3
InChIKeyVGKMMIGPGSIZGF-UHFFFAOYSA-N
MW294.32 g/mol
LogP1.65
Rot. Bonds4

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

1-(3-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)-2-(2,2,2-trifluoroethoxy)ethanone (PubChem CID 137444403) has the molecular formula C13H21F3N2O2 and a molecular weight of 294.32 g/mol. Its IUPAC name is 1-(3-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)-2-(2,2,2-trifluoroethoxy)ethanone.

Molecular Properties

Compound Name1-(3-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)-2-(2,2,2-trifluoroethoxy)ethanone
PubChem CID137444403
Molecular FormulaC13H21F3N2O2
Molecular Weight294.32 g/mol
Exact Mass294.16
IUPAC Name1-(3-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)-2-(2,2,2-trifluoroethoxy)ethanone
SMILESCC(C)N1CC2CCC(C1)N2C(=O)COCC(F)(F)F
InChIInChI=1S/C13H21F3N2O2/c1-9(2)17-5-10-3-4-11(6-17)18(10)12(19)7-20-8-13(14,15)16/h9-11H,3-8H2,1-2H3
InChIKeyVGKMMIGPGSIZGF-UHFFFAOYSA-N
XLogP1.65
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.32
LogP ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(3-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)-2-(2,2,2-trifluoroethoxy)ethanone?
The IUPAC name of 1-(3-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)-2-(2,2,2-trifluoroethoxy)ethanone (CID 137444403) is 1-(3-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)-2-(2,2,2-trifluoroethoxy)ethanone.
What is the SMILES notation for 1-(3-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)-2-(2,2,2-trifluoroethoxy)ethanone?
The canonical SMILES for 1-(3-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)-2-(2,2,2-trifluoroethoxy)ethanone is CC(C)N1CC2CCC(C1)N2C(=O)COCC(F)(F)F.
What is the InChIKey of 1-(3-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)-2-(2,2,2-trifluoroethoxy)ethanone?
The InChIKey is VGKMMIGPGSIZGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21F3N2O2/c1-9(2)17-5-10-3-4-11(6-17)18(10)12(19)7-20-8-13(14,15)16/h9-11H,3-8H2,1-2H3.
What are the key properties of 1-(3-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)-2-(2,2,2-trifluoroethoxy)ethanone?
1-(3-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)-2-(2,2,2-trifluoroethoxy)ethanone has a molecular weight of 294.32 g/mol, XLogP of 1.65, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)-2-(2,2,2-trifluoroethoxy)ethanone is sourced from PubChem (CID 137444403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).