2-(trifluoromethyl)-1-azabicyclo[2.2.2]octan-3-one

C8H10F3NO — CID 165145319

IUPAC2-(trifluoromethyl)-1-azabicyclo[2.2.2]octan-3-one
SMILESO=C1C2CCN(CC2)C1C(F)(F)F
InChIInChI=1S/C8H10F3NO/c9-8(10,11)7-6(13)5-1-3-12(7)4-2-5/h5,7H,1-4H2
InChIKeyZVWKSCXAPVXJMA-UHFFFAOYSA-N
MW193.17 g/mol
LogP1.21
Rot. Bonds

About 2-(trifluoromethyl)-1-azabicyclo[2.2.2]octan-3-one

2-(trifluoromethyl)-1-azabicyclo[2.2.2]octan-3-one (PubChem CID 165145319) has the molecular formula C8H10F3NO and a molecular weight of 193.17 g/mol. Its IUPAC name is 2-(trifluoromethyl)-1-azabicyclo[2.2.2]octan-3-one.

Molecular Properties

Compound Name2-(trifluoromethyl)-1-azabicyclo[2.2.2]octan-3-one
PubChem CID165145319
Molecular FormulaC8H10F3NO
Molecular Weight193.17 g/mol
Exact Mass193.07
IUPAC Name2-(trifluoromethyl)-1-azabicyclo[2.2.2]octan-3-one
SMILESO=C1C2CCN(CC2)C1C(F)(F)F
InChIInChI=1S/C8H10F3NO/c9-8(10,11)7-6(13)5-1-3-12(7)4-2-5/h5,7H,1-4H2
InChIKeyZVWKSCXAPVXJMA-UHFFFAOYSA-N
XLogP1.21
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.17
LogP ≤ 51.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(trifluoromethyl)-1-azabicyclo[2.2.2]octan-3-one?
The IUPAC name of 2-(trifluoromethyl)-1-azabicyclo[2.2.2]octan-3-one (CID 165145319) is 2-(trifluoromethyl)-1-azabicyclo[2.2.2]octan-3-one.
What is the SMILES notation for 2-(trifluoromethyl)-1-azabicyclo[2.2.2]octan-3-one?
The canonical SMILES for 2-(trifluoromethyl)-1-azabicyclo[2.2.2]octan-3-one is O=C1C2CCN(CC2)C1C(F)(F)F.
What is the InChIKey of 2-(trifluoromethyl)-1-azabicyclo[2.2.2]octan-3-one?
The InChIKey is ZVWKSCXAPVXJMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10F3NO/c9-8(10,11)7-6(13)5-1-3-12(7)4-2-5/h5,7H,1-4H2.
What are the key properties of 2-(trifluoromethyl)-1-azabicyclo[2.2.2]octan-3-one?
2-(trifluoromethyl)-1-azabicyclo[2.2.2]octan-3-one has a molecular weight of 193.17 g/mol, XLogP of 1.21, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(trifluoromethyl)-1-azabicyclo[2.2.2]octan-3-one is sourced from PubChem (CID 165145319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).