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

C14H23F3N2O2 — CID 137444320

IUPAC1-(3-tert-butyl-3,8-diazabicyclo[3.2.1]octan-8-yl)-2-(2,2,2-trifluoroethoxy)ethanone
SMILESCC(C)(C)N1CC2CCC(C1)N2C(=O)COCC(F)(F)F
InChIInChI=1S/C14H23F3N2O2/c1-13(2,3)18-6-10-4-5-11(7-18)19(10)12(20)8-21-9-14(15,16)17/h10-11H,4-9H2,1-3H3
InChIKeyVCECLLVKKJYKEF-UHFFFAOYSA-N
MW308.34 g/mol
LogP2.04
Rot. Bonds3

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

1-(3-tert-butyl-3,8-diazabicyclo[3.2.1]octan-8-yl)-2-(2,2,2-trifluoroethoxy)ethanone (PubChem CID 137444320) has the molecular formula C14H23F3N2O2 and a molecular weight of 308.34 g/mol. Its IUPAC name is 1-(3-tert-butyl-3,8-diazabicyclo[3.2.1]octan-8-yl)-2-(2,2,2-trifluoroethoxy)ethanone.

Molecular Properties

Compound Name1-(3-tert-butyl-3,8-diazabicyclo[3.2.1]octan-8-yl)-2-(2,2,2-trifluoroethoxy)ethanone
PubChem CID137444320
Molecular FormulaC14H23F3N2O2
Molecular Weight308.34 g/mol
Exact Mass308.17
IUPAC Name1-(3-tert-butyl-3,8-diazabicyclo[3.2.1]octan-8-yl)-2-(2,2,2-trifluoroethoxy)ethanone
SMILESCC(C)(C)N1CC2CCC(C1)N2C(=O)COCC(F)(F)F
InChIInChI=1S/C14H23F3N2O2/c1-13(2,3)18-6-10-4-5-11(7-18)19(10)12(20)8-21-9-14(15,16)17/h10-11H,4-9H2,1-3H3
InChIKeyVCECLLVKKJYKEF-UHFFFAOYSA-N
XLogP2.04
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.34
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(3-tert-butyl-3,8-diazabicyclo[3.2.1]octan-8-yl)-2-(2,2,2-trifluoroethoxy)ethanone?
The IUPAC name of 1-(3-tert-butyl-3,8-diazabicyclo[3.2.1]octan-8-yl)-2-(2,2,2-trifluoroethoxy)ethanone (CID 137444320) is 1-(3-tert-butyl-3,8-diazabicyclo[3.2.1]octan-8-yl)-2-(2,2,2-trifluoroethoxy)ethanone.
What is the SMILES notation for 1-(3-tert-butyl-3,8-diazabicyclo[3.2.1]octan-8-yl)-2-(2,2,2-trifluoroethoxy)ethanone?
The canonical SMILES for 1-(3-tert-butyl-3,8-diazabicyclo[3.2.1]octan-8-yl)-2-(2,2,2-trifluoroethoxy)ethanone is CC(C)(C)N1CC2CCC(C1)N2C(=O)COCC(F)(F)F.
What is the InChIKey of 1-(3-tert-butyl-3,8-diazabicyclo[3.2.1]octan-8-yl)-2-(2,2,2-trifluoroethoxy)ethanone?
The InChIKey is VCECLLVKKJYKEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23F3N2O2/c1-13(2,3)18-6-10-4-5-11(7-18)19(10)12(20)8-21-9-14(15,16)17/h10-11H,4-9H2,1-3H3.
What are the key properties of 1-(3-tert-butyl-3,8-diazabicyclo[3.2.1]octan-8-yl)-2-(2,2,2-trifluoroethoxy)ethanone?
1-(3-tert-butyl-3,8-diazabicyclo[3.2.1]octan-8-yl)-2-(2,2,2-trifluoroethoxy)ethanone has a molecular weight of 308.34 g/mol, XLogP of 2.04, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-tert-butyl-3,8-diazabicyclo[3.2.1]octan-8-yl)-2-(2,2,2-trifluoroethoxy)ethanone is sourced from PubChem (CID 137444320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).