1-(2,5-diazabicyclo[2.2.2]octan-2-yl)-2-fluoro-2-methylpropan-1-one

C10H17FN2O — CID 130698497

IUPAC1-(2,5-diazabicyclo[2.2.2]octan-2-yl)-2-fluoro-2-methylpropan-1-one
SMILESCC(C)(F)C(=O)N1CC2CCC1CN2
InChIInChI=1S/C10H17FN2O/c1-10(2,11)9(14)13-6-7-3-4-8(13)5-12-7/h7-8,12H,3-6H2,1-2H3
InChIKeySPZAUROCHIKKAW-UHFFFAOYSA-N
MW200.26 g/mol
LogP0.70
Rot. Bonds1

About 1-(2,5-diazabicyclo[2.2.2]octan-2-yl)-2-fluoro-2-methylpropan-1-one

1-(2,5-diazabicyclo[2.2.2]octan-2-yl)-2-fluoro-2-methylpropan-1-one (PubChem CID 130698497) has the molecular formula C10H17FN2O and a molecular weight of 200.26 g/mol. Its IUPAC name is 1-(2,5-diazabicyclo[2.2.2]octan-2-yl)-2-fluoro-2-methylpropan-1-one.

Molecular Properties

Compound Name1-(2,5-diazabicyclo[2.2.2]octan-2-yl)-2-fluoro-2-methylpropan-1-one
PubChem CID130698497
Molecular FormulaC10H17FN2O
Molecular Weight200.26 g/mol
Exact Mass200.13
IUPAC Name1-(2,5-diazabicyclo[2.2.2]octan-2-yl)-2-fluoro-2-methylpropan-1-one
SMILESCC(C)(F)C(=O)N1CC2CCC1CN2
InChIInChI=1S/C10H17FN2O/c1-10(2,11)9(14)13-6-7-3-4-8(13)5-12-7/h7-8,12H,3-6H2,1-2H3
InChIKeySPZAUROCHIKKAW-UHFFFAOYSA-N
XLogP0.70
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.26
LogP ≤ 50.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(2,5-diazabicyclo[2.2.2]octan-2-yl)-2-fluoro-2-methylpropan-1-one?
The IUPAC name of 1-(2,5-diazabicyclo[2.2.2]octan-2-yl)-2-fluoro-2-methylpropan-1-one (CID 130698497) is 1-(2,5-diazabicyclo[2.2.2]octan-2-yl)-2-fluoro-2-methylpropan-1-one.
What is the SMILES notation for 1-(2,5-diazabicyclo[2.2.2]octan-2-yl)-2-fluoro-2-methylpropan-1-one?
The canonical SMILES for 1-(2,5-diazabicyclo[2.2.2]octan-2-yl)-2-fluoro-2-methylpropan-1-one is CC(C)(F)C(=O)N1CC2CCC1CN2.
What is the InChIKey of 1-(2,5-diazabicyclo[2.2.2]octan-2-yl)-2-fluoro-2-methylpropan-1-one?
The InChIKey is SPZAUROCHIKKAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17FN2O/c1-10(2,11)9(14)13-6-7-3-4-8(13)5-12-7/h7-8,12H,3-6H2,1-2H3.
What are the key properties of 1-(2,5-diazabicyclo[2.2.2]octan-2-yl)-2-fluoro-2-methylpropan-1-one?
1-(2,5-diazabicyclo[2.2.2]octan-2-yl)-2-fluoro-2-methylpropan-1-one has a molecular weight of 200.26 g/mol, XLogP of 0.70, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-diazabicyclo[2.2.2]octan-2-yl)-2-fluoro-2-methylpropan-1-one is sourced from PubChem (CID 130698497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).