1-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]octan-3-one

C9H12F3NO — CID 18356410

IUPAC1-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]octan-3-one
SMILESO=C1CC2CCC(CC(F)(F)F)(C1)N2
InChIInChI=1S/C9H12F3NO/c10-9(11,12)5-8-2-1-6(13-8)3-7(14)4-8/h6,13H,1-5H2
InChIKeyMCVWYDCJSLZGHG-UHFFFAOYSA-N
MW207.19 g/mol
LogP1.79
Rot. Bonds1

About 1-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]octan-3-one

1-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]octan-3-one (PubChem CID 18356410) has the molecular formula C9H12F3NO and a molecular weight of 207.19 g/mol. Its IUPAC name is 1-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]octan-3-one.

Molecular Properties

Compound Name1-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]octan-3-one
PubChem CID18356410
Molecular FormulaC9H12F3NO
Molecular Weight207.19 g/mol
Exact Mass207.09
IUPAC Name1-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]octan-3-one
SMILESO=C1CC2CCC(CC(F)(F)F)(C1)N2
InChIInChI=1S/C9H12F3NO/c10-9(11,12)5-8-2-1-6(13-8)3-7(14)4-8/h6,13H,1-5H2
InChIKeyMCVWYDCJSLZGHG-UHFFFAOYSA-N
XLogP1.79
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.19
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]octan-3-one?
The IUPAC name of 1-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]octan-3-one (CID 18356410) is 1-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]octan-3-one.
What is the SMILES notation for 1-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]octan-3-one?
The canonical SMILES for 1-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]octan-3-one is O=C1CC2CCC(CC(F)(F)F)(C1)N2.
What is the InChIKey of 1-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]octan-3-one?
The InChIKey is MCVWYDCJSLZGHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F3NO/c10-9(11,12)5-8-2-1-6(13-8)3-7(14)4-8/h6,13H,1-5H2.
What are the key properties of 1-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]octan-3-one?
1-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]octan-3-one has a molecular weight of 207.19 g/mol, XLogP of 1.79, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]octan-3-one is sourced from PubChem (CID 18356410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).