2-[6-(2,3,4,5,6-pentafluorophenyl)-3-pyridinyl]acetonitrile

C13H5F5N2 — CID 118815019

IUPAC2-[6-(2,3,4,5,6-pentafluorophenyl)-3-pyridinyl]acetonitrile
SMILESN#CCc1ccc(-c2c(F)c(F)c(F)c(F)c2F)nc1
InChIInChI=1S/C13H5F5N2/c14-9-8(10(15)12(17)13(18)11(9)16)7-2-1-6(3-4-19)5-20-7/h1-2,5H,3H2
InChIKeyGXABCIXTOXUCHW-UHFFFAOYSA-N
MW284.19 g/mol
LogP3.51
Rot. Bonds2

About 2-[6-(2,3,4,5,6-pentafluorophenyl)-3-pyridinyl]acetonitrile

2-[6-(2,3,4,5,6-pentafluorophenyl)-3-pyridinyl]acetonitrile (PubChem CID 118815019) has the molecular formula C13H5F5N2 and a molecular weight of 284.19 g/mol. Its IUPAC name is 2-[6-(2,3,4,5,6-pentafluorophenyl)-3-pyridinyl]acetonitrile.

Molecular Properties

Compound Name2-[6-(2,3,4,5,6-pentafluorophenyl)-3-pyridinyl]acetonitrile
PubChem CID118815019
Molecular FormulaC13H5F5N2
Molecular Weight284.19 g/mol
Exact Mass284.04
IUPAC Name2-[6-(2,3,4,5,6-pentafluorophenyl)-3-pyridinyl]acetonitrile
SMILESN#CCc1ccc(-c2c(F)c(F)c(F)c(F)c2F)nc1
InChIInChI=1S/C13H5F5N2/c14-9-8(10(15)12(17)13(18)11(9)16)7-2-1-6(3-4-19)5-20-7/h1-2,5H,3H2
InChIKeyGXABCIXTOXUCHW-UHFFFAOYSA-N
XLogP3.51
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.19
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[6-(2,3,4,5,6-pentafluorophenyl)-3-pyridinyl]acetonitrile?
The IUPAC name of 2-[6-(2,3,4,5,6-pentafluorophenyl)-3-pyridinyl]acetonitrile (CID 118815019) is 2-[6-(2,3,4,5,6-pentafluorophenyl)-3-pyridinyl]acetonitrile.
What is the SMILES notation for 2-[6-(2,3,4,5,6-pentafluorophenyl)-3-pyridinyl]acetonitrile?
The canonical SMILES for 2-[6-(2,3,4,5,6-pentafluorophenyl)-3-pyridinyl]acetonitrile is N#CCc1ccc(-c2c(F)c(F)c(F)c(F)c2F)nc1.
What is the InChIKey of 2-[6-(2,3,4,5,6-pentafluorophenyl)-3-pyridinyl]acetonitrile?
The InChIKey is GXABCIXTOXUCHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H5F5N2/c14-9-8(10(15)12(17)13(18)11(9)16)7-2-1-6(3-4-19)5-20-7/h1-2,5H,3H2.
What are the key properties of 2-[6-(2,3,4,5,6-pentafluorophenyl)-3-pyridinyl]acetonitrile?
2-[6-(2,3,4,5,6-pentafluorophenyl)-3-pyridinyl]acetonitrile has a molecular weight of 284.19 g/mol, XLogP of 3.51, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(2,3,4,5,6-pentafluorophenyl)-3-pyridinyl]acetonitrile is sourced from PubChem (CID 118815019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).