3-chloro-5-[[2-oxo-4-(trifluoromethyl)-1H-pyridin-3-yl]oxy]benzonitrile

C13H6ClF3N2O2 — CID 58460048

IUPAC3-chloro-5-[[2-oxo-4-(trifluoromethyl)-1H-pyridin-3-yl]oxy]benzonitrile
SMILESN#Cc1cc(Cl)cc(Oc2c(C(F)(F)F)cc[nH]c2=O)c1
InChIInChI=1S/C13H6ClF3N2O2/c14-8-3-7(6-18)4-9(5-8)21-11-10(13(15,16)17)1-2-19-12(11)20/h1-5H,(H,19,20)
InChIKeyHWTORHRJFMRBLG-UHFFFAOYSA-N
MW314.65 g/mol
LogP3.71
Rot. Bonds2

About 3-chloro-5-[[2-oxo-4-(trifluoromethyl)-1H-pyridin-3-yl]oxy]benzonitrile

3-chloro-5-[[2-oxo-4-(trifluoromethyl)-1H-pyridin-3-yl]oxy]benzonitrile (PubChem CID 58460048) has the molecular formula C13H6ClF3N2O2 and a molecular weight of 314.65 g/mol. Its IUPAC name is 3-chloro-5-[[2-oxo-4-(trifluoromethyl)-1H-pyridin-3-yl]oxy]benzonitrile.

Molecular Properties

Compound Name3-chloro-5-[[2-oxo-4-(trifluoromethyl)-1H-pyridin-3-yl]oxy]benzonitrile
PubChem CID58460048
Molecular FormulaC13H6ClF3N2O2
Molecular Weight314.65 g/mol
Exact Mass314.01
IUPAC Name3-chloro-5-[[2-oxo-4-(trifluoromethyl)-1H-pyridin-3-yl]oxy]benzonitrile
SMILESN#Cc1cc(Cl)cc(Oc2c(C(F)(F)F)cc[nH]c2=O)c1
InChIInChI=1S/C13H6ClF3N2O2/c14-8-3-7(6-18)4-9(5-8)21-11-10(13(15,16)17)1-2-19-12(11)20/h1-5H,(H,19,20)
InChIKeyHWTORHRJFMRBLG-UHFFFAOYSA-N
XLogP3.71
TPSA65.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.65
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-[[2-oxo-4-(trifluoromethyl)-1H-pyridin-3-yl]oxy]benzonitrile?
The IUPAC name of 3-chloro-5-[[2-oxo-4-(trifluoromethyl)-1H-pyridin-3-yl]oxy]benzonitrile (CID 58460048) is 3-chloro-5-[[2-oxo-4-(trifluoromethyl)-1H-pyridin-3-yl]oxy]benzonitrile.
What is the SMILES notation for 3-chloro-5-[[2-oxo-4-(trifluoromethyl)-1H-pyridin-3-yl]oxy]benzonitrile?
The canonical SMILES for 3-chloro-5-[[2-oxo-4-(trifluoromethyl)-1H-pyridin-3-yl]oxy]benzonitrile is N#Cc1cc(Cl)cc(Oc2c(C(F)(F)F)cc[nH]c2=O)c1.
What is the InChIKey of 3-chloro-5-[[2-oxo-4-(trifluoromethyl)-1H-pyridin-3-yl]oxy]benzonitrile?
The InChIKey is HWTORHRJFMRBLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H6ClF3N2O2/c14-8-3-7(6-18)4-9(5-8)21-11-10(13(15,16)17)1-2-19-12(11)20/h1-5H,(H,19,20).
What are the key properties of 3-chloro-5-[[2-oxo-4-(trifluoromethyl)-1H-pyridin-3-yl]oxy]benzonitrile?
3-chloro-5-[[2-oxo-4-(trifluoromethyl)-1H-pyridin-3-yl]oxy]benzonitrile has a molecular weight of 314.65 g/mol, XLogP of 3.71, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-[[2-oxo-4-(trifluoromethyl)-1H-pyridin-3-yl]oxy]benzonitrile is sourced from PubChem (CID 58460048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).