3-(18F)fluoro-5-(2-pyridin-2-ylethynyl)(18F)benzonitrile

C14H7FN2 — CID 6857731

IUPAC3-(18F)fluoro-5-(2-pyridin-2-ylethynyl)(18F)benzonitrile
SMILESN#Cc1cc([18F])cc(C#Cc2ccccn2)c1
InChIInChI=1S/C14H7FN2/c15-13-8-11(7-12(9-13)10-16)4-5-14-3-1-2-6-17-14/h1-3,6-9H/i15-1
InChIKeyMEZOEZSKPXUIJA-HUYCHCPVSA-N
MW221.22 g/mol
LogP2.49
Rot. Bonds

About 3-(18F)fluoro-5-(2-pyridin-2-ylethynyl)(18F)benzonitrile

3-(18F)fluoro-5-(2-pyridin-2-ylethynyl)(18F)benzonitrile (PubChem CID 6857731) has the molecular formula C14H7FN2 and a molecular weight of 221.22 g/mol. Its IUPAC name is 3-(18F)fluoro-5-(2-pyridin-2-ylethynyl)(18F)benzonitrile.

Molecular Properties

Compound Name3-(18F)fluoro-5-(2-pyridin-2-ylethynyl)(18F)benzonitrile
PubChem CID6857731
Molecular FormulaC14H7FN2
Molecular Weight221.22 g/mol
Exact Mass221.06
IUPAC Name3-(18F)fluoro-5-(2-pyridin-2-ylethynyl)(18F)benzonitrile
SMILESN#Cc1cc([18F])cc(C#Cc2ccccn2)c1
InChIInChI=1S/C14H7FN2/c15-13-8-11(7-12(9-13)10-16)4-5-14-3-1-2-6-17-14/h1-3,6-9H/i15-1
InChIKeyMEZOEZSKPXUIJA-HUYCHCPVSA-N
XLogP2.49
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.22
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Anabaseine
CID 18985
2-(3-Phenylpropyl)Pyridine
CID 459494
2-Phenylpyridine
CID 13887
2-(Phenylmethyl)pyridine
CID 7581
3-Quinolinecarbonitrile
CID 93177
2,4'-Bipyridine
CID 68488
2-(2-Phenylethyl)pyridine
CID 75028
3-[(6-Methylpyridin-2-yl)ethynyl]benzonitrile
CID 11378977
2-(2-(3-Pyridinyl)ethyl)pyridine
CID 248743
2-(1-Phenylethenyl)pyridine
CID 139919
Isoquinoline-5-carbonitrile
CID 459770
Phenyl 2-pyridyl ketoxime
CID 135427108

Frequently Asked Questions

What is the IUPAC name of 3-(18F)fluoro-5-(2-pyridin-2-ylethynyl)(18F)benzonitrile?
The IUPAC name of 3-(18F)fluoro-5-(2-pyridin-2-ylethynyl)(18F)benzonitrile (CID 6857731) is 3-(18F)fluoro-5-(2-pyridin-2-ylethynyl)(18F)benzonitrile.
What is the SMILES notation for 3-(18F)fluoro-5-(2-pyridin-2-ylethynyl)(18F)benzonitrile?
The canonical SMILES for 3-(18F)fluoro-5-(2-pyridin-2-ylethynyl)(18F)benzonitrile is N#Cc1cc([18F])cc(C#Cc2ccccn2)c1.
What is the InChIKey of 3-(18F)fluoro-5-(2-pyridin-2-ylethynyl)(18F)benzonitrile?
The InChIKey is MEZOEZSKPXUIJA-HUYCHCPVSA-N. The full InChI is InChI=1S/C14H7FN2/c15-13-8-11(7-12(9-13)10-16)4-5-14-3-1-2-6-17-14/h1-3,6-9H/i15-1.
What are the key properties of 3-(18F)fluoro-5-(2-pyridin-2-ylethynyl)(18F)benzonitrile?
3-(18F)fluoro-5-(2-pyridin-2-ylethynyl)(18F)benzonitrile has a molecular weight of 221.22 g/mol, XLogP of 2.49, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(18F)fluoro-5-(2-pyridin-2-ylethynyl)(18F)benzonitrile is sourced from PubChem (CID 6857731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).