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

C8H5F3N2O2 — CID 118804762

IUPAC2-[4-oxo-5-(trifluoromethoxy)-1H-pyridin-3-yl]acetonitrile
SMILESN#CCc1c[nH]cc(OC(F)(F)F)c1=O
InChIInChI=1S/C8H5F3N2O2/c9-8(10,11)15-6-4-13-3-5(1-2-12)7(6)14/h3-4H,1H2,(H,13,14)
InChIKeyPTFPHLOJKOBZLC-UHFFFAOYSA-N
MW218.13 g/mol
LogP1.34
Rot. Bonds2

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

2-[4-oxo-5-(trifluoromethoxy)-1H-pyridin-3-yl]acetonitrile (PubChem CID 118804762) has the molecular formula C8H5F3N2O2 and a molecular weight of 218.13 g/mol. Its IUPAC name is 2-[4-oxo-5-(trifluoromethoxy)-1H-pyridin-3-yl]acetonitrile.

Molecular Properties

Compound Name2-[4-oxo-5-(trifluoromethoxy)-1H-pyridin-3-yl]acetonitrile
PubChem CID118804762
Molecular FormulaC8H5F3N2O2
Molecular Weight218.13 g/mol
Exact Mass218.03
IUPAC Name2-[4-oxo-5-(trifluoromethoxy)-1H-pyridin-3-yl]acetonitrile
SMILESN#CCc1c[nH]cc(OC(F)(F)F)c1=O
InChIInChI=1S/C8H5F3N2O2/c9-8(10,11)15-6-4-13-3-5(1-2-12)7(6)14/h3-4H,1H2,(H,13,14)
InChIKeyPTFPHLOJKOBZLC-UHFFFAOYSA-N
XLogP1.34
TPSA65.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.13
LogP ≤ 51.34
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)-1H-pyridin-3-yl]acetonitrile?
The IUPAC name of 2-[4-oxo-5-(trifluoromethoxy)-1H-pyridin-3-yl]acetonitrile (CID 118804762) is 2-[4-oxo-5-(trifluoromethoxy)-1H-pyridin-3-yl]acetonitrile.
What is the SMILES notation for 2-[4-oxo-5-(trifluoromethoxy)-1H-pyridin-3-yl]acetonitrile?
The canonical SMILES for 2-[4-oxo-5-(trifluoromethoxy)-1H-pyridin-3-yl]acetonitrile is N#CCc1c[nH]cc(OC(F)(F)F)c1=O.
What is the InChIKey of 2-[4-oxo-5-(trifluoromethoxy)-1H-pyridin-3-yl]acetonitrile?
The InChIKey is PTFPHLOJKOBZLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5F3N2O2/c9-8(10,11)15-6-4-13-3-5(1-2-12)7(6)14/h3-4H,1H2,(H,13,14).
What are the key properties of 2-[4-oxo-5-(trifluoromethoxy)-1H-pyridin-3-yl]acetonitrile?
2-[4-oxo-5-(trifluoromethoxy)-1H-pyridin-3-yl]acetonitrile has a molecular weight of 218.13 g/mol, XLogP of 1.34, 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)-1H-pyridin-3-yl]acetonitrile is sourced from PubChem (CID 118804762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).