3-oxo-3-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]propanenitrile

C9H8F3NO — CID 162485620

IUPAC3-oxo-3-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]propanenitrile
SMILESN#CCC(=O)C12CC(C(F)(F)F)(C1)C2
InChIInChI=1S/C9H8F3NO/c10-9(11,12)8-3-7(4-8,5-8)6(14)1-2-13/h1,3-5H2
InChIKeyGLQVGWKUATWUMD-UHFFFAOYSA-N
MW203.16 g/mol
LogP2.20
Rot. Bonds2

About 3-oxo-3-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]propanenitrile

3-oxo-3-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]propanenitrile (PubChem CID 162485620) has the molecular formula C9H8F3NO and a molecular weight of 203.16 g/mol. Its IUPAC name is 3-oxo-3-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]propanenitrile.

Molecular Properties

Compound Name3-oxo-3-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]propanenitrile
PubChem CID162485620
Molecular FormulaC9H8F3NO
Molecular Weight203.16 g/mol
Exact Mass203.06
IUPAC Name3-oxo-3-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]propanenitrile
SMILESN#CCC(=O)C12CC(C(F)(F)F)(C1)C2
InChIInChI=1S/C9H8F3NO/c10-9(11,12)8-3-7(4-8,5-8)6(14)1-2-13/h1,3-5H2
InChIKeyGLQVGWKUATWUMD-UHFFFAOYSA-N
XLogP2.20
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.16
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-oxo-3-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]propanenitrile?
The IUPAC name of 3-oxo-3-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]propanenitrile (CID 162485620) is 3-oxo-3-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]propanenitrile.
What is the SMILES notation for 3-oxo-3-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]propanenitrile?
The canonical SMILES for 3-oxo-3-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]propanenitrile is N#CCC(=O)C12CC(C(F)(F)F)(C1)C2.
What is the InChIKey of 3-oxo-3-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]propanenitrile?
The InChIKey is GLQVGWKUATWUMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8F3NO/c10-9(11,12)8-3-7(4-8,5-8)6(14)1-2-13/h1,3-5H2.
What are the key properties of 3-oxo-3-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]propanenitrile?
3-oxo-3-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]propanenitrile has a molecular weight of 203.16 g/mol, XLogP of 2.20, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxo-3-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]propanenitrile is sourced from PubChem (CID 162485620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).