3-chloro-4-(2,6-difluorophenoxy)benzonitrile

C13H6ClF2NO — CID 11587042

IUPAC3-chloro-4-(2,6-difluorophenoxy)benzonitrile
SMILESN#Cc1ccc(Oc2c(F)cccc2F)c(Cl)c1
InChIInChI=1S/C13H6ClF2NO/c14-9-6-8(7-17)4-5-12(9)18-13-10(15)2-1-3-11(13)16/h1-6H
InChIKeyMLYLLJGOPOVBHL-UHFFFAOYSA-N
MW265.65 g/mol
LogP4.28
Rot. Bonds2

About 3-chloro-4-(2,6-difluorophenoxy)benzonitrile

3-chloro-4-(2,6-difluorophenoxy)benzonitrile (PubChem CID 11587042) has the molecular formula C13H6ClF2NO and a molecular weight of 265.65 g/mol. Its IUPAC name is 3-chloro-4-(2,6-difluorophenoxy)benzonitrile.

Molecular Properties

Compound Name3-chloro-4-(2,6-difluorophenoxy)benzonitrile
PubChem CID11587042
Molecular FormulaC13H6ClF2NO
Molecular Weight265.65 g/mol
Exact Mass265.01
IUPAC Name3-chloro-4-(2,6-difluorophenoxy)benzonitrile
SMILESN#Cc1ccc(Oc2c(F)cccc2F)c(Cl)c1
InChIInChI=1S/C13H6ClF2NO/c14-9-6-8(7-17)4-5-12(9)18-13-10(15)2-1-3-11(13)16/h1-6H
InChIKeyMLYLLJGOPOVBHL-UHFFFAOYSA-N
XLogP4.28
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.65
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-(2,6-difluorophenoxy)benzonitrile?
The IUPAC name of 3-chloro-4-(2,6-difluorophenoxy)benzonitrile (CID 11587042) is 3-chloro-4-(2,6-difluorophenoxy)benzonitrile.
What is the SMILES notation for 3-chloro-4-(2,6-difluorophenoxy)benzonitrile?
The canonical SMILES for 3-chloro-4-(2,6-difluorophenoxy)benzonitrile is N#Cc1ccc(Oc2c(F)cccc2F)c(Cl)c1.
What is the InChIKey of 3-chloro-4-(2,6-difluorophenoxy)benzonitrile?
The InChIKey is MLYLLJGOPOVBHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H6ClF2NO/c14-9-6-8(7-17)4-5-12(9)18-13-10(15)2-1-3-11(13)16/h1-6H.
What are the key properties of 3-chloro-4-(2,6-difluorophenoxy)benzonitrile?
3-chloro-4-(2,6-difluorophenoxy)benzonitrile has a molecular weight of 265.65 g/mol, XLogP of 4.28, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-(2,6-difluorophenoxy)benzonitrile is sourced from PubChem (CID 11587042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).