1-[(1S,3S,4R)-6,6-difluoro-2-azabicyclo[2.2.2]octan-3-yl]ethanone

C9H13F2NO — CID 155772779

IUPAC1-[(1S,3S,4R)-6,6-difluoro-2-azabicyclo[2.2.2]octan-3-yl]ethanone
SMILESCC(=O)[C@H]1N[C@H]2CC[C@@H]1CC2(F)F
InChIInChI=1S/C9H13F2NO/c1-5(13)8-6-2-3-7(12-8)9(10,11)4-6/h6-8,12H,2-4H2,1H3/t6-,7+,8-/m1/s1
InChIKeyDGHVGVLLJRUWAT-GJMOJQLCSA-N
MW189.20 g/mol
LogP1.35
Rot. Bonds1

About 1-[(1S,3S,4R)-6,6-difluoro-2-azabicyclo[2.2.2]octan-3-yl]ethanone

1-[(1S,3S,4R)-6,6-difluoro-2-azabicyclo[2.2.2]octan-3-yl]ethanone (PubChem CID 155772779) has the molecular formula C9H13F2NO and a molecular weight of 189.20 g/mol. Its IUPAC name is 1-[(1S,3S,4R)-6,6-difluoro-2-azabicyclo[2.2.2]octan-3-yl]ethanone.

Molecular Properties

Compound Name1-[(1S,3S,4R)-6,6-difluoro-2-azabicyclo[2.2.2]octan-3-yl]ethanone
PubChem CID155772779
Molecular FormulaC9H13F2NO
Molecular Weight189.20 g/mol
Exact Mass189.10
IUPAC Name1-[(1S,3S,4R)-6,6-difluoro-2-azabicyclo[2.2.2]octan-3-yl]ethanone
SMILESCC(=O)[C@H]1N[C@H]2CC[C@@H]1CC2(F)F
InChIInChI=1S/C9H13F2NO/c1-5(13)8-6-2-3-7(12-8)9(10,11)4-6/h6-8,12H,2-4H2,1H3/t6-,7+,8-/m1/s1
InChIKeyDGHVGVLLJRUWAT-GJMOJQLCSA-N
XLogP1.35
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.20
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S,3S,4R)-6,6-difluoro-2-azabicyclo[2.2.2]octan-3-yl]ethanone?
The IUPAC name of 1-[(1S,3S,4R)-6,6-difluoro-2-azabicyclo[2.2.2]octan-3-yl]ethanone (CID 155772779) is 1-[(1S,3S,4R)-6,6-difluoro-2-azabicyclo[2.2.2]octan-3-yl]ethanone.
What is the SMILES notation for 1-[(1S,3S,4R)-6,6-difluoro-2-azabicyclo[2.2.2]octan-3-yl]ethanone?
The canonical SMILES for 1-[(1S,3S,4R)-6,6-difluoro-2-azabicyclo[2.2.2]octan-3-yl]ethanone is CC(=O)[C@H]1N[C@H]2CC[C@@H]1CC2(F)F.
What is the InChIKey of 1-[(1S,3S,4R)-6,6-difluoro-2-azabicyclo[2.2.2]octan-3-yl]ethanone?
The InChIKey is DGHVGVLLJRUWAT-GJMOJQLCSA-N. The full InChI is InChI=1S/C9H13F2NO/c1-5(13)8-6-2-3-7(12-8)9(10,11)4-6/h6-8,12H,2-4H2,1H3/t6-,7+,8-/m1/s1.
What are the key properties of 1-[(1S,3S,4R)-6,6-difluoro-2-azabicyclo[2.2.2]octan-3-yl]ethanone?
1-[(1S,3S,4R)-6,6-difluoro-2-azabicyclo[2.2.2]octan-3-yl]ethanone has a molecular weight of 189.20 g/mol, XLogP of 1.35, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,3S,4R)-6,6-difluoro-2-azabicyclo[2.2.2]octan-3-yl]ethanone is sourced from PubChem (CID 155772779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).