5-[2-(3-chloro-4-fluorophenyl)-3-pyridinyl]-2-fluorobenzonitrile

C18H9ClF2N2 — CID 90094569

IUPAC5-[2-(3-chloro-4-fluorophenyl)-3-pyridinyl]-2-fluorobenzonitrile
SMILESN#Cc1cc(-c2cccnc2-c2ccc(F)c(Cl)c2)ccc1F
InChIInChI=1S/C18H9ClF2N2/c19-15-9-12(4-6-17(15)21)18-14(2-1-7-23-18)11-3-5-16(20)13(8-11)10-22/h1-9H
InChIKeyJGWPMNLKVVWSAS-UHFFFAOYSA-N
MW326.73 g/mol
LogP5.22
Rot. Bonds2

About 5-[2-(3-chloro-4-fluorophenyl)-3-pyridinyl]-2-fluorobenzonitrile

5-[2-(3-chloro-4-fluorophenyl)-3-pyridinyl]-2-fluorobenzonitrile (PubChem CID 90094569) has the molecular formula C18H9ClF2N2 and a molecular weight of 326.73 g/mol. Its IUPAC name is 5-[2-(3-chloro-4-fluorophenyl)-3-pyridinyl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name5-[2-(3-chloro-4-fluorophenyl)-3-pyridinyl]-2-fluorobenzonitrile
PubChem CID90094569
Molecular FormulaC18H9ClF2N2
Molecular Weight326.73 g/mol
Exact Mass326.04
IUPAC Name5-[2-(3-chloro-4-fluorophenyl)-3-pyridinyl]-2-fluorobenzonitrile
SMILESN#Cc1cc(-c2cccnc2-c2ccc(F)c(Cl)c2)ccc1F
InChIInChI=1S/C18H9ClF2N2/c19-15-9-12(4-6-17(15)21)18-14(2-1-7-23-18)11-3-5-16(20)13(8-11)10-22/h1-9H
InChIKeyJGWPMNLKVVWSAS-UHFFFAOYSA-N
XLogP5.22
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.73
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(3-chloro-4-fluorophenyl)-3-pyridinyl]-2-fluorobenzonitrile?
The IUPAC name of 5-[2-(3-chloro-4-fluorophenyl)-3-pyridinyl]-2-fluorobenzonitrile (CID 90094569) is 5-[2-(3-chloro-4-fluorophenyl)-3-pyridinyl]-2-fluorobenzonitrile.
What is the SMILES notation for 5-[2-(3-chloro-4-fluorophenyl)-3-pyridinyl]-2-fluorobenzonitrile?
The canonical SMILES for 5-[2-(3-chloro-4-fluorophenyl)-3-pyridinyl]-2-fluorobenzonitrile is N#Cc1cc(-c2cccnc2-c2ccc(F)c(Cl)c2)ccc1F.
What is the InChIKey of 5-[2-(3-chloro-4-fluorophenyl)-3-pyridinyl]-2-fluorobenzonitrile?
The InChIKey is JGWPMNLKVVWSAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H9ClF2N2/c19-15-9-12(4-6-17(15)21)18-14(2-1-7-23-18)11-3-5-16(20)13(8-11)10-22/h1-9H.
What are the key properties of 5-[2-(3-chloro-4-fluorophenyl)-3-pyridinyl]-2-fluorobenzonitrile?
5-[2-(3-chloro-4-fluorophenyl)-3-pyridinyl]-2-fluorobenzonitrile has a molecular weight of 326.73 g/mol, XLogP of 5.22, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(3-chloro-4-fluorophenyl)-3-pyridinyl]-2-fluorobenzonitrile is sourced from PubChem (CID 90094569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).