4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]benzonitrile

C13H6ClF3N2O — CID 2744478

IUPAC4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]benzonitrile
SMILESN#Cc1ccc(Oc2ncc(C(F)(F)F)cc2Cl)cc1
InChIInChI=1S/C13H6ClF3N2O/c14-11-5-9(13(15,16)17)7-19-12(11)20-10-3-1-8(6-18)2-4-10/h1-5,7H
InChIKeyJDXQSEAWZDUBOT-UHFFFAOYSA-N
MW298.65 g/mol
LogP4.42
Rot. Bonds2

About 4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]benzonitrile

4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]benzonitrile (PubChem CID 2744478) has the molecular formula C13H6ClF3N2O and a molecular weight of 298.65 g/mol. Its IUPAC name is 4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]benzonitrile.

Molecular Properties

Compound Name4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]benzonitrile
PubChem CID2744478
Molecular FormulaC13H6ClF3N2O
Molecular Weight298.65 g/mol
Exact Mass298.01
IUPAC Name4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]benzonitrile
SMILESN#Cc1ccc(Oc2ncc(C(F)(F)F)cc2Cl)cc1
InChIInChI=1S/C13H6ClF3N2O/c14-11-5-9(13(15,16)17)7-19-12(11)20-10-3-1-8(6-18)2-4-10/h1-5,7H
InChIKeyJDXQSEAWZDUBOT-UHFFFAOYSA-N
XLogP4.42
TPSA45.91 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.65
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]benzonitrile?
The IUPAC name of 4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]benzonitrile (CID 2744478) is 4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]benzonitrile.
What is the SMILES notation for 4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]benzonitrile?
The canonical SMILES for 4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]benzonitrile is N#Cc1ccc(Oc2ncc(C(F)(F)F)cc2Cl)cc1.
What is the InChIKey of 4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]benzonitrile?
The InChIKey is JDXQSEAWZDUBOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H6ClF3N2O/c14-11-5-9(13(15,16)17)7-19-12(11)20-10-3-1-8(6-18)2-4-10/h1-5,7H.
What are the key properties of 4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]benzonitrile?
4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]benzonitrile has a molecular weight of 298.65 g/mol, XLogP of 4.42, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]benzonitrile is sourced from PubChem (CID 2744478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).