2-[4-oxo-5-(trifluoromethoxy)-3-(trifluoromethyl)-1H-pyridin-2-yl]acetonitrile

C9H4F6N2O2 — CID 118821734

IUPAC2-[4-oxo-5-(trifluoromethoxy)-3-(trifluoromethyl)-1H-pyridin-2-yl]acetonitrile
SMILESN#CCc1[nH]cc(OC(F)(F)F)c(=O)c1C(F)(F)F
InChIInChI=1S/C9H4F6N2O2/c10-8(11,12)6-4(1-2-16)17-3-5(7(6)18)19-9(13,14)15/h3H,1H2,(H,17,18)
InChIKeyDENNBQIYZCWUMS-UHFFFAOYSA-N
MW286.13 g/mol
LogP2.36
Rot. Bonds2

About 2-[4-oxo-5-(trifluoromethoxy)-3-(trifluoromethyl)-1H-pyridin-2-yl]acetonitrile

2-[4-oxo-5-(trifluoromethoxy)-3-(trifluoromethyl)-1H-pyridin-2-yl]acetonitrile (PubChem CID 118821734) has the molecular formula C9H4F6N2O2 and a molecular weight of 286.13 g/mol. Its IUPAC name is 2-[4-oxo-5-(trifluoromethoxy)-3-(trifluoromethyl)-1H-pyridin-2-yl]acetonitrile.

Molecular Properties

Compound Name2-[4-oxo-5-(trifluoromethoxy)-3-(trifluoromethyl)-1H-pyridin-2-yl]acetonitrile
PubChem CID118821734
Molecular FormulaC9H4F6N2O2
Molecular Weight286.13 g/mol
Exact Mass286.02
IUPAC Name2-[4-oxo-5-(trifluoromethoxy)-3-(trifluoromethyl)-1H-pyridin-2-yl]acetonitrile
SMILESN#CCc1[nH]cc(OC(F)(F)F)c(=O)c1C(F)(F)F
InChIInChI=1S/C9H4F6N2O2/c10-8(11,12)6-4(1-2-16)17-3-5(7(6)18)19-9(13,14)15/h3H,1H2,(H,17,18)
InChIKeyDENNBQIYZCWUMS-UHFFFAOYSA-N
XLogP2.36
TPSA65.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.13
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-oxo-5-(trifluoromethoxy)-3-(trifluoromethyl)-1H-pyridin-2-yl]acetonitrile?
The IUPAC name of 2-[4-oxo-5-(trifluoromethoxy)-3-(trifluoromethyl)-1H-pyridin-2-yl]acetonitrile (CID 118821734) is 2-[4-oxo-5-(trifluoromethoxy)-3-(trifluoromethyl)-1H-pyridin-2-yl]acetonitrile.
What is the SMILES notation for 2-[4-oxo-5-(trifluoromethoxy)-3-(trifluoromethyl)-1H-pyridin-2-yl]acetonitrile?
The canonical SMILES for 2-[4-oxo-5-(trifluoromethoxy)-3-(trifluoromethyl)-1H-pyridin-2-yl]acetonitrile is N#CCc1[nH]cc(OC(F)(F)F)c(=O)c1C(F)(F)F.
What is the InChIKey of 2-[4-oxo-5-(trifluoromethoxy)-3-(trifluoromethyl)-1H-pyridin-2-yl]acetonitrile?
The InChIKey is DENNBQIYZCWUMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4F6N2O2/c10-8(11,12)6-4(1-2-16)17-3-5(7(6)18)19-9(13,14)15/h3H,1H2,(H,17,18).
What are the key properties of 2-[4-oxo-5-(trifluoromethoxy)-3-(trifluoromethyl)-1H-pyridin-2-yl]acetonitrile?
2-[4-oxo-5-(trifluoromethoxy)-3-(trifluoromethyl)-1H-pyridin-2-yl]acetonitrile has a molecular weight of 286.13 g/mol, XLogP of 2.36, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-oxo-5-(trifluoromethoxy)-3-(trifluoromethyl)-1H-pyridin-2-yl]acetonitrile is sourced from PubChem (CID 118821734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).