2,2,2-trifluoro-1-(2-oxa-3-azabicyclo[2.2.2]octan-3-yl)ethanone

C8H10F3NO2 — CID 45081057

IUPAC2,2,2-trifluoro-1-(2-oxa-3-azabicyclo[2.2.2]octan-3-yl)ethanone
SMILESO=C(N1OC2CCC1CC2)C(F)(F)F
InChIInChI=1S/C8H10F3NO2/c9-8(10,11)7(13)12-5-1-3-6(14-12)4-2-5/h5-6H,1-4H2
InChIKeyLDSKRNRMSKFULH-UHFFFAOYSA-N
MW209.17 g/mol
LogP1.63
Rot. Bonds

About 2,2,2-trifluoro-1-(2-oxa-3-azabicyclo[2.2.2]octan-3-yl)ethanone

2,2,2-trifluoro-1-(2-oxa-3-azabicyclo[2.2.2]octan-3-yl)ethanone (PubChem CID 45081057) has the molecular formula C8H10F3NO2 and a molecular weight of 209.17 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-(2-oxa-3-azabicyclo[2.2.2]octan-3-yl)ethanone.

Molecular Properties

Compound Name2,2,2-trifluoro-1-(2-oxa-3-azabicyclo[2.2.2]octan-3-yl)ethanone
PubChem CID45081057
Molecular FormulaC8H10F3NO2
Molecular Weight209.17 g/mol
Exact Mass209.07
IUPAC Name2,2,2-trifluoro-1-(2-oxa-3-azabicyclo[2.2.2]octan-3-yl)ethanone
SMILESO=C(N1OC2CCC1CC2)C(F)(F)F
InChIInChI=1S/C8H10F3NO2/c9-8(10,11)7(13)12-5-1-3-6(14-12)4-2-5/h5-6H,1-4H2
InChIKeyLDSKRNRMSKFULH-UHFFFAOYSA-N
XLogP1.63
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.17
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-1-(2-oxa-3-azabicyclo[2.2.2]octan-3-yl)ethanone?
The IUPAC name of 2,2,2-trifluoro-1-(2-oxa-3-azabicyclo[2.2.2]octan-3-yl)ethanone (CID 45081057) is 2,2,2-trifluoro-1-(2-oxa-3-azabicyclo[2.2.2]octan-3-yl)ethanone.
What is the SMILES notation for 2,2,2-trifluoro-1-(2-oxa-3-azabicyclo[2.2.2]octan-3-yl)ethanone?
The canonical SMILES for 2,2,2-trifluoro-1-(2-oxa-3-azabicyclo[2.2.2]octan-3-yl)ethanone is O=C(N1OC2CCC1CC2)C(F)(F)F.
What is the InChIKey of 2,2,2-trifluoro-1-(2-oxa-3-azabicyclo[2.2.2]octan-3-yl)ethanone?
The InChIKey is LDSKRNRMSKFULH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10F3NO2/c9-8(10,11)7(13)12-5-1-3-6(14-12)4-2-5/h5-6H,1-4H2.
What are the key properties of 2,2,2-trifluoro-1-(2-oxa-3-azabicyclo[2.2.2]octan-3-yl)ethanone?
2,2,2-trifluoro-1-(2-oxa-3-azabicyclo[2.2.2]octan-3-yl)ethanone has a molecular weight of 209.17 g/mol, XLogP of 1.63, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-1-(2-oxa-3-azabicyclo[2.2.2]octan-3-yl)ethanone is sourced from PubChem (CID 45081057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).