4-oxo-5-(trifluoromethoxy)-6-(trifluoromethyl)-1H-pyridine-2-carbonitrile

C8H2F6N2O2 — CID 133087828

IUPAC4-oxo-5-(trifluoromethoxy)-6-(trifluoromethyl)-1H-pyridine-2-carbonitrile
SMILESN#Cc1cc(=O)c(OC(F)(F)F)c(C(F)(F)F)[nH]1
InChIInChI=1S/C8H2F6N2O2/c9-7(10,11)6-5(18-8(12,13)14)4(17)1-3(2-15)16-6/h1H,(H,16,17)
InChIKeyDHWCBQBQKWTEKI-UHFFFAOYSA-N
MW272.10 g/mol
LogP2.16
Rot. Bonds1

About 4-oxo-5-(trifluoromethoxy)-6-(trifluoromethyl)-1H-pyridine-2-carbonitrile

4-oxo-5-(trifluoromethoxy)-6-(trifluoromethyl)-1H-pyridine-2-carbonitrile (PubChem CID 133087828) has the molecular formula C8H2F6N2O2 and a molecular weight of 272.10 g/mol. Its IUPAC name is 4-oxo-5-(trifluoromethoxy)-6-(trifluoromethyl)-1H-pyridine-2-carbonitrile.

Molecular Properties

Compound Name4-oxo-5-(trifluoromethoxy)-6-(trifluoromethyl)-1H-pyridine-2-carbonitrile
PubChem CID133087828
Molecular FormulaC8H2F6N2O2
Molecular Weight272.10 g/mol
Exact Mass272.00
IUPAC Name4-oxo-5-(trifluoromethoxy)-6-(trifluoromethyl)-1H-pyridine-2-carbonitrile
SMILESN#Cc1cc(=O)c(OC(F)(F)F)c(C(F)(F)F)[nH]1
InChIInChI=1S/C8H2F6N2O2/c9-7(10,11)6-5(18-8(12,13)14)4(17)1-3(2-15)16-6/h1H,(H,16,17)
InChIKeyDHWCBQBQKWTEKI-UHFFFAOYSA-N
XLogP2.16
TPSA65.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.10
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-oxo-5-(trifluoromethoxy)-6-(trifluoromethyl)-1H-pyridine-2-carbonitrile?
The IUPAC name of 4-oxo-5-(trifluoromethoxy)-6-(trifluoromethyl)-1H-pyridine-2-carbonitrile (CID 133087828) is 4-oxo-5-(trifluoromethoxy)-6-(trifluoromethyl)-1H-pyridine-2-carbonitrile.
What is the SMILES notation for 4-oxo-5-(trifluoromethoxy)-6-(trifluoromethyl)-1H-pyridine-2-carbonitrile?
The canonical SMILES for 4-oxo-5-(trifluoromethoxy)-6-(trifluoromethyl)-1H-pyridine-2-carbonitrile is N#Cc1cc(=O)c(OC(F)(F)F)c(C(F)(F)F)[nH]1.
What is the InChIKey of 4-oxo-5-(trifluoromethoxy)-6-(trifluoromethyl)-1H-pyridine-2-carbonitrile?
The InChIKey is DHWCBQBQKWTEKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H2F6N2O2/c9-7(10,11)6-5(18-8(12,13)14)4(17)1-3(2-15)16-6/h1H,(H,16,17).
What are the key properties of 4-oxo-5-(trifluoromethoxy)-6-(trifluoromethyl)-1H-pyridine-2-carbonitrile?
4-oxo-5-(trifluoromethoxy)-6-(trifluoromethyl)-1H-pyridine-2-carbonitrile has a molecular weight of 272.10 g/mol, XLogP of 2.16, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-5-(trifluoromethoxy)-6-(trifluoromethyl)-1H-pyridine-2-carbonitrile is sourced from PubChem (CID 133087828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).