2,2,2-trifluoro-1-[(1R,5S)-3-hydroxy-6-azabicyclo[3.1.1]heptan-6-yl]ethanone

C8H10F3NO2 — CID 167724218

IUPAC2,2,2-trifluoro-1-[(1R,5S)-3-hydroxy-6-azabicyclo[3.1.1]heptan-6-yl]ethanone
SMILESO=C(N1[C@@H]2CC(O)C[C@H]1C2)C(F)(F)F
InChIInChI=1S/C8H10F3NO2/c9-8(10,11)7(14)12-4-1-5(12)3-6(13)2-4/h4-6,13H,1-3H2/t4-,5+,6?
InChIKeyNASPGSRGWIGYGY-XEAPYIEGSA-N
MW209.17 g/mol
LogP0.67
Rot. Bonds

About 2,2,2-trifluoro-1-[(1R,5S)-3-hydroxy-6-azabicyclo[3.1.1]heptan-6-yl]ethanone

2,2,2-trifluoro-1-[(1R,5S)-3-hydroxy-6-azabicyclo[3.1.1]heptan-6-yl]ethanone (PubChem CID 167724218) has the molecular formula C8H10F3NO2 and a molecular weight of 209.17 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-[(1R,5S)-3-hydroxy-6-azabicyclo[3.1.1]heptan-6-yl]ethanone.

Molecular Properties

Compound Name2,2,2-trifluoro-1-[(1R,5S)-3-hydroxy-6-azabicyclo[3.1.1]heptan-6-yl]ethanone
PubChem CID167724218
Molecular FormulaC8H10F3NO2
Molecular Weight209.17 g/mol
Exact Mass209.07
IUPAC Name2,2,2-trifluoro-1-[(1R,5S)-3-hydroxy-6-azabicyclo[3.1.1]heptan-6-yl]ethanone
SMILESO=C(N1[C@@H]2CC(O)C[C@H]1C2)C(F)(F)F
InChIInChI=1S/C8H10F3NO2/c9-8(10,11)7(14)12-4-1-5(12)3-6(13)2-4/h4-6,13H,1-3H2/t4-,5+,6?
InChIKeyNASPGSRGWIGYGY-XEAPYIEGSA-N
XLogP0.67
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.17
LogP ≤ 50.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-1-[(1R,5S)-3-hydroxy-6-azabicyclo[3.1.1]heptan-6-yl]ethanone?
The IUPAC name of 2,2,2-trifluoro-1-[(1R,5S)-3-hydroxy-6-azabicyclo[3.1.1]heptan-6-yl]ethanone (CID 167724218) is 2,2,2-trifluoro-1-[(1R,5S)-3-hydroxy-6-azabicyclo[3.1.1]heptan-6-yl]ethanone.
What is the SMILES notation for 2,2,2-trifluoro-1-[(1R,5S)-3-hydroxy-6-azabicyclo[3.1.1]heptan-6-yl]ethanone?
The canonical SMILES for 2,2,2-trifluoro-1-[(1R,5S)-3-hydroxy-6-azabicyclo[3.1.1]heptan-6-yl]ethanone is O=C(N1[C@@H]2CC(O)C[C@H]1C2)C(F)(F)F.
What is the InChIKey of 2,2,2-trifluoro-1-[(1R,5S)-3-hydroxy-6-azabicyclo[3.1.1]heptan-6-yl]ethanone?
The InChIKey is NASPGSRGWIGYGY-XEAPYIEGSA-N. The full InChI is InChI=1S/C8H10F3NO2/c9-8(10,11)7(14)12-4-1-5(12)3-6(13)2-4/h4-6,13H,1-3H2/t4-,5+,6?.
What are the key properties of 2,2,2-trifluoro-1-[(1R,5S)-3-hydroxy-6-azabicyclo[3.1.1]heptan-6-yl]ethanone?
2,2,2-trifluoro-1-[(1R,5S)-3-hydroxy-6-azabicyclo[3.1.1]heptan-6-yl]ethanone has a molecular weight of 209.17 g/mol, XLogP of 0.67, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-1-[(1R,5S)-3-hydroxy-6-azabicyclo[3.1.1]heptan-6-yl]ethanone is sourced from PubChem (CID 167724218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).