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

C13H6F5N3 — CID 133086539

IUPAC2-[6-amino-5-(2,3,4,5,6-pentafluorophenyl)-2-pyridinyl]acetonitrile
SMILESN#CCc1ccc(-c2c(F)c(F)c(F)c(F)c2F)c(N)n1
InChIInChI=1S/C13H6F5N3/c14-8-7(9(15)11(17)12(18)10(8)16)6-2-1-5(3-4-19)21-13(6)20/h1-2H,3H2,(H2,20,21)
InChIKeyFPMRZKZZHJUEFB-UHFFFAOYSA-N
MW299.20 g/mol
LogP3.09
Rot. Bonds2

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

2-[6-amino-5-(2,3,4,5,6-pentafluorophenyl)-2-pyridinyl]acetonitrile (PubChem CID 133086539) has the molecular formula C13H6F5N3 and a molecular weight of 299.20 g/mol. Its IUPAC name is 2-[6-amino-5-(2,3,4,5,6-pentafluorophenyl)-2-pyridinyl]acetonitrile.

Molecular Properties

Compound Name2-[6-amino-5-(2,3,4,5,6-pentafluorophenyl)-2-pyridinyl]acetonitrile
PubChem CID133086539
Molecular FormulaC13H6F5N3
Molecular Weight299.20 g/mol
Exact Mass299.05
IUPAC Name2-[6-amino-5-(2,3,4,5,6-pentafluorophenyl)-2-pyridinyl]acetonitrile
SMILESN#CCc1ccc(-c2c(F)c(F)c(F)c(F)c2F)c(N)n1
InChIInChI=1S/C13H6F5N3/c14-8-7(9(15)11(17)12(18)10(8)16)6-2-1-5(3-4-19)21-13(6)20/h1-2H,3H2,(H2,20,21)
InChIKeyFPMRZKZZHJUEFB-UHFFFAOYSA-N
XLogP3.09
TPSA62.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.20
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-amino-5-(2,3,4,5,6-pentafluorophenyl)-2-pyridinyl]acetonitrile?
The IUPAC name of 2-[6-amino-5-(2,3,4,5,6-pentafluorophenyl)-2-pyridinyl]acetonitrile (CID 133086539) is 2-[6-amino-5-(2,3,4,5,6-pentafluorophenyl)-2-pyridinyl]acetonitrile.
What is the SMILES notation for 2-[6-amino-5-(2,3,4,5,6-pentafluorophenyl)-2-pyridinyl]acetonitrile?
The canonical SMILES for 2-[6-amino-5-(2,3,4,5,6-pentafluorophenyl)-2-pyridinyl]acetonitrile is N#CCc1ccc(-c2c(F)c(F)c(F)c(F)c2F)c(N)n1.
What is the InChIKey of 2-[6-amino-5-(2,3,4,5,6-pentafluorophenyl)-2-pyridinyl]acetonitrile?
The InChIKey is FPMRZKZZHJUEFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H6F5N3/c14-8-7(9(15)11(17)12(18)10(8)16)6-2-1-5(3-4-19)21-13(6)20/h1-2H,3H2,(H2,20,21).
What are the key properties of 2-[6-amino-5-(2,3,4,5,6-pentafluorophenyl)-2-pyridinyl]acetonitrile?
2-[6-amino-5-(2,3,4,5,6-pentafluorophenyl)-2-pyridinyl]acetonitrile has a molecular weight of 299.20 g/mol, XLogP of 3.09, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-amino-5-(2,3,4,5,6-pentafluorophenyl)-2-pyridinyl]acetonitrile is sourced from PubChem (CID 133086539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).