4-(2-chloro-3-fluorophenyl)-3-fluorobenzonitrile

C13H6ClF2N — CID 142565604

IUPAC4-(2-chloro-3-fluorophenyl)-3-fluorobenzonitrile
SMILESN#Cc1ccc(-c2cccc(F)c2Cl)c(F)c1
InChIInChI=1S/C13H6ClF2N/c14-13-10(2-1-3-11(13)15)9-5-4-8(7-17)6-12(9)16/h1-6H
InChIKeyGIJRSCCCGUDUEO-UHFFFAOYSA-N
MW249.65 g/mol
LogP4.16
Rot. Bonds1

About 4-(2-chloro-3-fluorophenyl)-3-fluorobenzonitrile

4-(2-chloro-3-fluorophenyl)-3-fluorobenzonitrile (PubChem CID 142565604) has the molecular formula C13H6ClF2N and a molecular weight of 249.65 g/mol. Its IUPAC name is 4-(2-chloro-3-fluorophenyl)-3-fluorobenzonitrile.

Molecular Properties

Compound Name4-(2-chloro-3-fluorophenyl)-3-fluorobenzonitrile
PubChem CID142565604
Molecular FormulaC13H6ClF2N
Molecular Weight249.65 g/mol
Exact Mass249.02
IUPAC Name4-(2-chloro-3-fluorophenyl)-3-fluorobenzonitrile
SMILESN#Cc1ccc(-c2cccc(F)c2Cl)c(F)c1
InChIInChI=1S/C13H6ClF2N/c14-13-10(2-1-3-11(13)15)9-5-4-8(7-17)6-12(9)16/h1-6H
InChIKeyGIJRSCCCGUDUEO-UHFFFAOYSA-N
XLogP4.16
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.65
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4-(2-chloro-3-fluorophenyl)-3-fluorobenzonitrile?
The IUPAC name of 4-(2-chloro-3-fluorophenyl)-3-fluorobenzonitrile (CID 142565604) is 4-(2-chloro-3-fluorophenyl)-3-fluorobenzonitrile.
What is the SMILES notation for 4-(2-chloro-3-fluorophenyl)-3-fluorobenzonitrile?
The canonical SMILES for 4-(2-chloro-3-fluorophenyl)-3-fluorobenzonitrile is N#Cc1ccc(-c2cccc(F)c2Cl)c(F)c1.
What is the InChIKey of 4-(2-chloro-3-fluorophenyl)-3-fluorobenzonitrile?
The InChIKey is GIJRSCCCGUDUEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H6ClF2N/c14-13-10(2-1-3-11(13)15)9-5-4-8(7-17)6-12(9)16/h1-6H.
What are the key properties of 4-(2-chloro-3-fluorophenyl)-3-fluorobenzonitrile?
4-(2-chloro-3-fluorophenyl)-3-fluorobenzonitrile has a molecular weight of 249.65 g/mol, XLogP of 4.16, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloro-3-fluorophenyl)-3-fluorobenzonitrile is sourced from PubChem (CID 142565604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).