5-[2-(5-chloro-3-pyridinyl)ethynyl]-2-fluorobenzonitrile

C14H6ClFN2 — CID 67047901

IUPAC5-[2-(5-chloro-3-pyridinyl)ethynyl]-2-fluorobenzonitrile
SMILESN#Cc1cc(C#Cc2cncc(Cl)c2)ccc1F
InChIInChI=1S/C14H6ClFN2/c15-13-6-11(8-18-9-13)2-1-10-3-4-14(16)12(5-10)7-17/h3-6,8-9H
InChIKeyPXHBBHFHFQUSSN-UHFFFAOYSA-N
MW256.67 g/mol
LogP3.15
Rot. Bonds

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

5-[2-(5-chloro-3-pyridinyl)ethynyl]-2-fluorobenzonitrile (PubChem CID 67047901) has the molecular formula C14H6ClFN2 and a molecular weight of 256.67 g/mol. Its IUPAC name is 5-[2-(5-chloro-3-pyridinyl)ethynyl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name5-[2-(5-chloro-3-pyridinyl)ethynyl]-2-fluorobenzonitrile
PubChem CID67047901
Molecular FormulaC14H6ClFN2
Molecular Weight256.67 g/mol
Exact Mass256.02
IUPAC Name5-[2-(5-chloro-3-pyridinyl)ethynyl]-2-fluorobenzonitrile
SMILESN#Cc1cc(C#Cc2cncc(Cl)c2)ccc1F
InChIInChI=1S/C14H6ClFN2/c15-13-6-11(8-18-9-13)2-1-10-3-4-14(16)12(5-10)7-17/h3-6,8-9H
InChIKeyPXHBBHFHFQUSSN-UHFFFAOYSA-N
XLogP3.15
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.67
LogP ≤ 53.15
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

5-[2-(3-cyano-4-fluorophenyl)ethynyl]pyridine-3-carbonitrile
CID 67047632
5-chloropyridine-3-carbonitrile
CID 12645070
5-[2-[3-(aminomethyl)-4-fluorophenyl]ethynyl]pyridine-3-carbonitrile
CID 67047497
3-[2-(3-chloro-4-fluorophenyl)ethynyl]-5-methoxypyridine
CID 67047963
5-(4-chlorophenyl)-2-fluorobenzonitrile
CID 164513732
4-[2-(5-chloro-3-pyridinyl)ethynyl]-N,N,3-trimethylaniline
CID 141377182
3-chloro-5-[2-(3-methoxyphenyl)ethynyl]pyridine
CID 67047870
5-[2-(5-chloro-3-pyridinyl)ethynyl]pyridine-2-carboxylic acid
CID 70896540
2-[2-(5-chloro-3-pyridinyl)ethynyl]-1,3-thiazole
CID 23500886
3-(5-chloro-3-pyridinyl)prop-2-ynoic acid
CID 130681754
2-[(5-chloro-3-pyridinyl)oxy]-5-fluorobenzonitrile
CID 64602529
5-chloro-2-[(5-chloro-3-pyridinyl)oxy]benzonitrile
CID 64602337

Frequently Asked Questions

What is the IUPAC name of 5-[2-(5-chloro-3-pyridinyl)ethynyl]-2-fluorobenzonitrile?
The IUPAC name of 5-[2-(5-chloro-3-pyridinyl)ethynyl]-2-fluorobenzonitrile (CID 67047901) is 5-[2-(5-chloro-3-pyridinyl)ethynyl]-2-fluorobenzonitrile.
What is the SMILES notation for 5-[2-(5-chloro-3-pyridinyl)ethynyl]-2-fluorobenzonitrile?
The canonical SMILES for 5-[2-(5-chloro-3-pyridinyl)ethynyl]-2-fluorobenzonitrile is N#Cc1cc(C#Cc2cncc(Cl)c2)ccc1F.
What is the InChIKey of 5-[2-(5-chloro-3-pyridinyl)ethynyl]-2-fluorobenzonitrile?
The InChIKey is PXHBBHFHFQUSSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H6ClFN2/c15-13-6-11(8-18-9-13)2-1-10-3-4-14(16)12(5-10)7-17/h3-6,8-9H.
What are the key properties of 5-[2-(5-chloro-3-pyridinyl)ethynyl]-2-fluorobenzonitrile?
5-[2-(5-chloro-3-pyridinyl)ethynyl]-2-fluorobenzonitrile has a molecular weight of 256.67 g/mol, XLogP of 3.15, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(5-chloro-3-pyridinyl)ethynyl]-2-fluorobenzonitrile is sourced from PubChem (CID 67047901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).