1-[(1S,5S)-3,6-diazabicyclo[3.2.1]octan-3-yl]-2,2,2-trifluoroethanone

C8H11F3N2O — CID 58488065

IUPAC1-[(1S,5S)-3,6-diazabicyclo[3.2.1]octan-3-yl]-2,2,2-trifluoroethanone
SMILESO=C(N1C[C@@H]2CN[C@@H](C2)C1)C(F)(F)F
InChIInChI=1S/C8H11F3N2O/c9-8(10,11)7(14)13-3-5-1-6(4-13)12-2-5/h5-6,12H,1-4H2/t5-,6-/m0/s1
InChIKeyRQDOZSJOIUSEAQ-WDSKDSINSA-N
MW208.18 g/mol
LogP0.37
Rot. Bonds

About 1-[(1S,5S)-3,6-diazabicyclo[3.2.1]octan-3-yl]-2,2,2-trifluoroethanone

1-[(1S,5S)-3,6-diazabicyclo[3.2.1]octan-3-yl]-2,2,2-trifluoroethanone (PubChem CID 58488065) has the molecular formula C8H11F3N2O and a molecular weight of 208.18 g/mol. Its IUPAC name is 1-[(1S,5S)-3,6-diazabicyclo[3.2.1]octan-3-yl]-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-[(1S,5S)-3,6-diazabicyclo[3.2.1]octan-3-yl]-2,2,2-trifluoroethanone
PubChem CID58488065
Molecular FormulaC8H11F3N2O
Molecular Weight208.18 g/mol
Exact Mass208.08
IUPAC Name1-[(1S,5S)-3,6-diazabicyclo[3.2.1]octan-3-yl]-2,2,2-trifluoroethanone
SMILESO=C(N1C[C@@H]2CN[C@@H](C2)C1)C(F)(F)F
InChIInChI=1S/C8H11F3N2O/c9-8(10,11)7(14)13-3-5-1-6(4-13)12-2-5/h5-6,12H,1-4H2/t5-,6-/m0/s1
InChIKeyRQDOZSJOIUSEAQ-WDSKDSINSA-N
XLogP0.37
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 ≤ 50.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 1-[(1S,5S)-3,6-diazabicyclo[3.2.1]octan-3-yl]-2,2,2-trifluoroethanone with MolForge

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Related Compounds

Cyclopropyl(3,6-diazabicyclo[3.2.1]octan-3-yl)methanone
CID 58488107
cyclopropyl-[(1S,5R)-3,6-diazabicyclo[3.2.1]octan-3-yl]methanone
CID 71450171
cyclopropyl-[(1R,5S)-3,6-diazabicyclo[3.2.1]octan-3-yl]methanone
CID 71451994
8-Trifluoroacetyl-3,8-diazabicyclo(3.2.1)octane
CID 14839578
8-Trifluoroacetyl-3,8-diazabicyclo[3.2.1]octan,hydrochloride
CID 14839579
2,2,2-trifluoro-N-(1-methyl-2-propan-2-ylpyrrolidin-3-yl)acetamide
CID 20645448
1-(3,6-Diazabicyclo[3.2.2]nonan-3-yl)-2-fluoroethanone
CID 45110531
1-(3,6-Diazabicyclo[3.2.2]nonan-6-yl)-2-fluoroethanone
CID 45111089
1-(3,8-Diazabicyclo[3.2.1]octan-3-yl)-2,2,2-trifluoroethanone
CID 58117087
[(1S,5R)-3,6-diazabicyclo[3.2.1]octan-6-yl]-[(1R,2S)-2-fluorocyclopropyl]methanone
CID 58488058
3-Trifluoroacetyl-3,6-diazabicyclo[3.2.1]octane
CID 58488082
1-[(1R,5S)-3,6-diazabicyclo[3.2.1]octan-6-yl]-3-fluoropropan-1-one
CID 58488089

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,5S)-3,6-diazabicyclo[3.2.1]octan-3-yl]-2,2,2-trifluoroethanone?
The IUPAC name of 1-[(1S,5S)-3,6-diazabicyclo[3.2.1]octan-3-yl]-2,2,2-trifluoroethanone (CID 58488065) is 1-[(1S,5S)-3,6-diazabicyclo[3.2.1]octan-3-yl]-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-[(1S,5S)-3,6-diazabicyclo[3.2.1]octan-3-yl]-2,2,2-trifluoroethanone?
The canonical SMILES for 1-[(1S,5S)-3,6-diazabicyclo[3.2.1]octan-3-yl]-2,2,2-trifluoroethanone is O=C(N1C[C@@H]2CN[C@@H](C2)C1)C(F)(F)F.
What is the InChIKey of 1-[(1S,5S)-3,6-diazabicyclo[3.2.1]octan-3-yl]-2,2,2-trifluoroethanone?
The InChIKey is RQDOZSJOIUSEAQ-WDSKDSINSA-N. The full InChI is InChI=1S/C8H11F3N2O/c9-8(10,11)7(14)13-3-5-1-6(4-13)12-2-5/h5-6,12H,1-4H2/t5-,6-/m0/s1.
What are the key properties of 1-[(1S,5S)-3,6-diazabicyclo[3.2.1]octan-3-yl]-2,2,2-trifluoroethanone?
1-[(1S,5S)-3,6-diazabicyclo[3.2.1]octan-3-yl]-2,2,2-trifluoroethanone has a molecular weight of 208.18 g/mol, XLogP of 0.37, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,5S)-3,6-diazabicyclo[3.2.1]octan-3-yl]-2,2,2-trifluoroethanone is sourced from PubChem (CID 58488065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).