2-(4-chloro-3-fluorophenyl)-5-[2-(4-ethenylcyclohexyl)ethynyl]pyridine

C21H19ClFN — CID 19386236

IUPAC2-(4-chloro-3-fluorophenyl)-5-[2-(4-ethenylcyclohexyl)ethynyl]pyridine
SMILESC=CC1CCC(C#Cc2ccc(-c3ccc(Cl)c(F)c3)nc2)CC1
InChIInChI=1S/C21H19ClFN/c1-2-15-3-5-16(6-4-15)7-8-17-9-12-21(24-14-17)18-10-11-19(22)20(23)13-18/h2,9-16H,1,3-6H2
InChIKeyYAMUKTSEAQDGIR-UHFFFAOYSA-N
MW339.84 g/mol
LogP5.89
Rot. Bonds2

About 2-(4-chloro-3-fluorophenyl)-5-[2-(4-ethenylcyclohexyl)ethynyl]pyridine

2-(4-chloro-3-fluorophenyl)-5-[2-(4-ethenylcyclohexyl)ethynyl]pyridine (PubChem CID 19386236) has the molecular formula C21H19ClFN and a molecular weight of 339.84 g/mol. Its IUPAC name is 2-(4-chloro-3-fluorophenyl)-5-[2-(4-ethenylcyclohexyl)ethynyl]pyridine.

Molecular Properties

Compound Name2-(4-chloro-3-fluorophenyl)-5-[2-(4-ethenylcyclohexyl)ethynyl]pyridine
PubChem CID19386236
Molecular FormulaC21H19ClFN
Molecular Weight339.84 g/mol
Exact Mass339.12
IUPAC Name2-(4-chloro-3-fluorophenyl)-5-[2-(4-ethenylcyclohexyl)ethynyl]pyridine
SMILESC=CC1CCC(C#Cc2ccc(-c3ccc(Cl)c(F)c3)nc2)CC1
InChIInChI=1S/C21H19ClFN/c1-2-15-3-5-16(6-4-15)7-8-17-9-12-21(24-14-17)18-10-11-19(22)20(23)13-18/h2,9-16H,1,3-6H2
InChIKeyYAMUKTSEAQDGIR-UHFFFAOYSA-N
XLogP5.89
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500339.84
LogP ≤ 55.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

5-[2-(4-ethenylcyclohexyl)ethynyl]-2-(4-fluorophenyl)pyridine
CID 19386412
2-(4-chloro-3-fluorophenyl)-5-[2-[4-[(E)-pent-1-enyl]cyclohexyl]ethynyl]pyridine
CID 19386307
2-(4-chloro-3-fluorophenyl)-5-[2-(4-prop-1-enylcyclohexyl)ethynyl]pyrimidine
CID 54187770
4-[4-[2-(4-but-1-enylcyclohexyl)ethynyl]phenyl]-1-chloro-2-fluorobenzene
CID 54507419
1-chloro-2-fluoro-4-[4-[2-(4-pent-4-enylcyclohexyl)ethynyl]phenyl]benzene
CID 19386284
2-(4-chloro-3-fluorophenyl)-5-ethenylpyridine
CID 175646934
2-(4-chloro-3-fluorophenyl)-5-[2-(4-ethenylcyclohexyl)ethyl]pyrimidine
CID 67610566
2-(4-fluorophenyl)-5-[2-(4-hexylcyclohexyl)ethynyl]pyridine
CID 19386310
1-chloro-4-[4-[2-(4-prop-1-enylcyclohexyl)ethynyl]phenyl]benzene
CID 54513787
4-[4-[2-(4-but-3-enylcyclohexyl)ethynyl]phenyl]-1,2-difluorobenzene
CID 19386421
5-[2-(5-but-3-enyl-1,3-dioxan-2-yl)ethynyl]-2-(4-chlorophenyl)pyridine
CID 19386471
1,2-difluoro-4-[4-[2-(4-pent-4-enylcyclohexyl)ethynyl]phenyl]benzene
CID 19386448

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-3-fluorophenyl)-5-[2-(4-ethenylcyclohexyl)ethynyl]pyridine?
The IUPAC name of 2-(4-chloro-3-fluorophenyl)-5-[2-(4-ethenylcyclohexyl)ethynyl]pyridine (CID 19386236) is 2-(4-chloro-3-fluorophenyl)-5-[2-(4-ethenylcyclohexyl)ethynyl]pyridine.
What is the SMILES notation for 2-(4-chloro-3-fluorophenyl)-5-[2-(4-ethenylcyclohexyl)ethynyl]pyridine?
The canonical SMILES for 2-(4-chloro-3-fluorophenyl)-5-[2-(4-ethenylcyclohexyl)ethynyl]pyridine is C=CC1CCC(C#Cc2ccc(-c3ccc(Cl)c(F)c3)nc2)CC1.
What is the InChIKey of 2-(4-chloro-3-fluorophenyl)-5-[2-(4-ethenylcyclohexyl)ethynyl]pyridine?
The InChIKey is YAMUKTSEAQDGIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClFN/c1-2-15-3-5-16(6-4-15)7-8-17-9-12-21(24-14-17)18-10-11-19(22)20(23)13-18/h2,9-16H,1,3-6H2.
What are the key properties of 2-(4-chloro-3-fluorophenyl)-5-[2-(4-ethenylcyclohexyl)ethynyl]pyridine?
2-(4-chloro-3-fluorophenyl)-5-[2-(4-ethenylcyclohexyl)ethynyl]pyridine has a molecular weight of 339.84 g/mol, XLogP of 5.89, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-3-fluorophenyl)-5-[2-(4-ethenylcyclohexyl)ethynyl]pyridine is sourced from PubChem (CID 19386236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).