3-oxo-3-[6-(trifluoromethyl)-3-pyridinyl]propanenitrile

C9H5F3N2O — CID 68703655

IUPAC3-oxo-3-[6-(trifluoromethyl)-3-pyridinyl]propanenitrile
SMILESN#CCC(=O)c1ccc(C(F)(F)F)nc1
InChIInChI=1S/C9H5F3N2O/c10-9(11,12)8-2-1-6(5-14-8)7(15)3-4-13/h1-2,5H,3H2
InChIKeyYKRSLEYLHFJWAH-UHFFFAOYSA-N
MW214.15 g/mol
LogP2.20
Rot. Bonds2

About 3-oxo-3-[6-(trifluoromethyl)-3-pyridinyl]propanenitrile

3-oxo-3-[6-(trifluoromethyl)-3-pyridinyl]propanenitrile (PubChem CID 68703655) has the molecular formula C9H5F3N2O and a molecular weight of 214.15 g/mol. Its IUPAC name is 3-oxo-3-[6-(trifluoromethyl)-3-pyridinyl]propanenitrile.

Molecular Properties

Compound Name3-oxo-3-[6-(trifluoromethyl)-3-pyridinyl]propanenitrile
PubChem CID68703655
Molecular FormulaC9H5F3N2O
Molecular Weight214.15 g/mol
Exact Mass214.04
IUPAC Name3-oxo-3-[6-(trifluoromethyl)-3-pyridinyl]propanenitrile
SMILESN#CCC(=O)c1ccc(C(F)(F)F)nc1
InChIInChI=1S/C9H5F3N2O/c10-9(11,12)8-2-1-6(5-14-8)7(15)3-4-13/h1-2,5H,3H2
InChIKeyYKRSLEYLHFJWAH-UHFFFAOYSA-N
XLogP2.20
TPSA53.75 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.15
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-oxo-3-[6-(trifluoromethyl)-3-pyridinyl]propanenitrile?
The IUPAC name of 3-oxo-3-[6-(trifluoromethyl)-3-pyridinyl]propanenitrile (CID 68703655) is 3-oxo-3-[6-(trifluoromethyl)-3-pyridinyl]propanenitrile.
What is the SMILES notation for 3-oxo-3-[6-(trifluoromethyl)-3-pyridinyl]propanenitrile?
The canonical SMILES for 3-oxo-3-[6-(trifluoromethyl)-3-pyridinyl]propanenitrile is N#CCC(=O)c1ccc(C(F)(F)F)nc1.
What is the InChIKey of 3-oxo-3-[6-(trifluoromethyl)-3-pyridinyl]propanenitrile?
The InChIKey is YKRSLEYLHFJWAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5F3N2O/c10-9(11,12)8-2-1-6(5-14-8)7(15)3-4-13/h1-2,5H,3H2.
What are the key properties of 3-oxo-3-[6-(trifluoromethyl)-3-pyridinyl]propanenitrile?
3-oxo-3-[6-(trifluoromethyl)-3-pyridinyl]propanenitrile has a molecular weight of 214.15 g/mol, XLogP of 2.20, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxo-3-[6-(trifluoromethyl)-3-pyridinyl]propanenitrile is sourced from PubChem (CID 68703655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).