1-(3,6-diazabicyclo[3.1.1]heptan-6-yl)-4,4,4-trifluorobutan-1-one

C9H13F3N2O — CID 71099648

IUPAC1-(3,6-diazabicyclo[3.1.1]heptan-6-yl)-4,4,4-trifluorobutan-1-one
SMILESO=C(CCC(F)(F)F)N1C2CNCC1C2
InChIInChI=1S/C9H13F3N2O/c10-9(11,12)2-1-8(15)14-6-3-7(14)5-13-4-6/h6-7,13H,1-5H2
InChIKeyLAKQBCCFRMYPLX-UHFFFAOYSA-N
MW222.21 g/mol
LogP0.90
Rot. Bonds2

About 1-(3,6-diazabicyclo[3.1.1]heptan-6-yl)-4,4,4-trifluorobutan-1-one

1-(3,6-diazabicyclo[3.1.1]heptan-6-yl)-4,4,4-trifluorobutan-1-one (PubChem CID 71099648) has the molecular formula C9H13F3N2O and a molecular weight of 222.21 g/mol. Its IUPAC name is 1-(3,6-diazabicyclo[3.1.1]heptan-6-yl)-4,4,4-trifluorobutan-1-one.

Molecular Properties

Compound Name1-(3,6-diazabicyclo[3.1.1]heptan-6-yl)-4,4,4-trifluorobutan-1-one
PubChem CID71099648
Molecular FormulaC9H13F3N2O
Molecular Weight222.21 g/mol
Exact Mass222.10
IUPAC Name1-(3,6-diazabicyclo[3.1.1]heptan-6-yl)-4,4,4-trifluorobutan-1-one
SMILESO=C(CCC(F)(F)F)N1C2CNCC1C2
InChIInChI=1S/C9H13F3N2O/c10-9(11,12)2-1-8(15)14-6-3-7(14)5-13-4-6/h6-7,13H,1-5H2
InChIKeyLAKQBCCFRMYPLX-UHFFFAOYSA-N
XLogP0.90
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.21
LogP ≤ 50.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3,6-diazabicyclo[3.1.1]heptan-3-yl-[(1S,2R)-2-fluorocyclopropyl]methanone
CID 53242107
3,6-diazabicyclo[3.1.1]heptan-3-yl-[(1S,2S)-2-fluorocyclopropyl]methanone
CID 53242105
1-(3,6-Diazabicyclo[3.1.1]heptan-3-yl)-2-methylpropan-1-one
CID 53242130
Cyclopropyl(3,6-diazabicyclo[3.1.1]heptan-3-yl)methanone
CID 53242144
1-{3,6-Diazabicyclo[3.1.1]heptan-3-yl}ethan-1-one
CID 53242146
1-(3,6-Diazabicyclo[3.1.1]heptan-3-yl)propan-1-one
CID 67235023
3,6-diazabicyclo[3.1.1]heptan-3-yl-[(1R,2R)-2-fluorocyclopropyl]methanone
CID 69920709
3,6-diazabicyclo[3.1.1]heptan-3-yl-[(1R,2S)-2-fluorocyclopropyl]methanone
CID 69920710
3,6-Diazabicyclo[3.1.1]heptan-3-yl-(2,2-difluorocyclopropyl)methanone
CID 71099540
1-(3,6-Diazabicyclo[3.1.1]heptan-3-yl)butan-1-one
CID 89273612
1-[(3R)-3-Aminopiperidin-1-yl]-4,4,4-trifluorobutan-1-one
CID 102978512
3-(Piperazin-1-yl)-1-(2,2,2-trifluoroethyl)piperidin-2-one
CID 75450947

Frequently Asked Questions

What is the IUPAC name of 1-(3,6-diazabicyclo[3.1.1]heptan-6-yl)-4,4,4-trifluorobutan-1-one?
The IUPAC name of 1-(3,6-diazabicyclo[3.1.1]heptan-6-yl)-4,4,4-trifluorobutan-1-one (CID 71099648) is 1-(3,6-diazabicyclo[3.1.1]heptan-6-yl)-4,4,4-trifluorobutan-1-one.
What is the SMILES notation for 1-(3,6-diazabicyclo[3.1.1]heptan-6-yl)-4,4,4-trifluorobutan-1-one?
The canonical SMILES for 1-(3,6-diazabicyclo[3.1.1]heptan-6-yl)-4,4,4-trifluorobutan-1-one is O=C(CCC(F)(F)F)N1C2CNCC1C2.
What is the InChIKey of 1-(3,6-diazabicyclo[3.1.1]heptan-6-yl)-4,4,4-trifluorobutan-1-one?
The InChIKey is LAKQBCCFRMYPLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F3N2O/c10-9(11,12)2-1-8(15)14-6-3-7(14)5-13-4-6/h6-7,13H,1-5H2.
What are the key properties of 1-(3,6-diazabicyclo[3.1.1]heptan-6-yl)-4,4,4-trifluorobutan-1-one?
1-(3,6-diazabicyclo[3.1.1]heptan-6-yl)-4,4,4-trifluorobutan-1-one has a molecular weight of 222.21 g/mol, XLogP of 0.90, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,6-diazabicyclo[3.1.1]heptan-6-yl)-4,4,4-trifluorobutan-1-one is sourced from PubChem (CID 71099648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).