1-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2,2,2-trifluoroethanone

C8H11F3N2O — CID 58117087

IUPAC1-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2,2,2-trifluoroethanone
SMILESO=C(N1CC2CCC(C1)N2)C(F)(F)F
InChIInChI=1S/C8H11F3N2O/c9-8(10,11)7(14)13-3-5-1-2-6(4-13)12-5/h5-6,12H,1-4H2
InChIKeyAQJNKNWKZUWGJR-UHFFFAOYSA-N
MW208.18 g/mol
LogP0.51
Rot. Bonds

About 1-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2,2,2-trifluoroethanone

1-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2,2,2-trifluoroethanone (PubChem CID 58117087) has the molecular formula C8H11F3N2O and a molecular weight of 208.18 g/mol. Its IUPAC name is 1-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2,2,2-trifluoroethanone
PubChem CID58117087
Molecular FormulaC8H11F3N2O
Molecular Weight208.18 g/mol
Exact Mass208.08
IUPAC Name1-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2,2,2-trifluoroethanone
SMILESO=C(N1CC2CCC(C1)N2)C(F)(F)F
InChIInChI=1S/C8H11F3N2O/c9-8(10,11)7(14)13-3-5-1-2-6(4-13)12-5/h5-6,12H,1-4H2
InChIKeyAQJNKNWKZUWGJR-UHFFFAOYSA-N
XLogP0.51
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.18
LogP ≤ 50.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2,2,2-trifluoroethanone?
The IUPAC name of 1-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2,2,2-trifluoroethanone (CID 58117087) is 1-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2,2,2-trifluoroethanone?
The canonical SMILES for 1-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2,2,2-trifluoroethanone is O=C(N1CC2CCC(C1)N2)C(F)(F)F.
What is the InChIKey of 1-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2,2,2-trifluoroethanone?
The InChIKey is AQJNKNWKZUWGJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11F3N2O/c9-8(10,11)7(14)13-3-5-1-2-6(4-13)12-5/h5-6,12H,1-4H2.
What are the key properties of 1-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2,2,2-trifluoroethanone?
1-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2,2,2-trifluoroethanone has a molecular weight of 208.18 g/mol, XLogP of 0.51, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2,2,2-trifluoroethanone is sourced from PubChem (CID 58117087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).