1-(1,4-diazabicyclo[3.2.1]octan-4-yl)-2,2-difluoroethanone

C8H12F2N2O — CID 130865684

IUPAC1-(1,4-diazabicyclo[3.2.1]octan-4-yl)-2,2-difluoroethanone
SMILESO=C(C(F)F)N1CCN2CCC1C2
InChIInChI=1S/C8H12F2N2O/c9-7(10)8(13)12-4-3-11-2-1-6(12)5-11/h6-7H,1-5H2
InChIKeyGGZKNLGEMVOQLY-UHFFFAOYSA-N
MW190.19 g/mol
LogP0.17
Rot. Bonds1

About 1-(1,4-diazabicyclo[3.2.1]octan-4-yl)-2,2-difluoroethanone

1-(1,4-diazabicyclo[3.2.1]octan-4-yl)-2,2-difluoroethanone (PubChem CID 130865684) has the molecular formula C8H12F2N2O and a molecular weight of 190.19 g/mol. Its IUPAC name is 1-(1,4-diazabicyclo[3.2.1]octan-4-yl)-2,2-difluoroethanone.

Molecular Properties

Compound Name1-(1,4-diazabicyclo[3.2.1]octan-4-yl)-2,2-difluoroethanone
PubChem CID130865684
Molecular FormulaC8H12F2N2O
Molecular Weight190.19 g/mol
Exact Mass190.09
IUPAC Name1-(1,4-diazabicyclo[3.2.1]octan-4-yl)-2,2-difluoroethanone
SMILESO=C(C(F)F)N1CCN2CCC1C2
InChIInChI=1S/C8H12F2N2O/c9-7(10)8(13)12-4-3-11-2-1-6(12)5-11/h6-7H,1-5H2
InChIKeyGGZKNLGEMVOQLY-UHFFFAOYSA-N
XLogP0.17
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.19
LogP ≤ 50.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(1,4-diazabicyclo[3.2.1]octan-4-yl)-2,2-difluoroethanone?
The IUPAC name of 1-(1,4-diazabicyclo[3.2.1]octan-4-yl)-2,2-difluoroethanone (CID 130865684) is 1-(1,4-diazabicyclo[3.2.1]octan-4-yl)-2,2-difluoroethanone.
What is the SMILES notation for 1-(1,4-diazabicyclo[3.2.1]octan-4-yl)-2,2-difluoroethanone?
The canonical SMILES for 1-(1,4-diazabicyclo[3.2.1]octan-4-yl)-2,2-difluoroethanone is O=C(C(F)F)N1CCN2CCC1C2.
What is the InChIKey of 1-(1,4-diazabicyclo[3.2.1]octan-4-yl)-2,2-difluoroethanone?
The InChIKey is GGZKNLGEMVOQLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F2N2O/c9-7(10)8(13)12-4-3-11-2-1-6(12)5-11/h6-7H,1-5H2.
What are the key properties of 1-(1,4-diazabicyclo[3.2.1]octan-4-yl)-2,2-difluoroethanone?
1-(1,4-diazabicyclo[3.2.1]octan-4-yl)-2,2-difluoroethanone has a molecular weight of 190.19 g/mol, XLogP of 0.17, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,4-diazabicyclo[3.2.1]octan-4-yl)-2,2-difluoroethanone is sourced from PubChem (CID 130865684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).