2-(4-fluorophenyl)-5-[2-(4-hexylcyclohexyl)ethynyl]pyridine

C25H30FN — CID 19386310

IUPAC2-(4-fluorophenyl)-5-[2-(4-hexylcyclohexyl)ethynyl]pyridine
SMILESCCCCCCC1CCC(C#Cc2ccc(-c3ccc(F)cc3)nc2)CC1
InChIInChI=1S/C25H30FN/c1-2-3-4-5-6-20-7-9-21(10-8-20)11-12-22-13-18-25(27-19-22)23-14-16-24(26)17-15-23/h13-21H,2-10H2,1H3
InChIKeyBMCXJOOCWNHVAF-UHFFFAOYSA-N
MW363.52 g/mol
LogP7.02
Rot. Bonds6

About 2-(4-fluorophenyl)-5-[2-(4-hexylcyclohexyl)ethynyl]pyridine

2-(4-fluorophenyl)-5-[2-(4-hexylcyclohexyl)ethynyl]pyridine (PubChem CID 19386310) has the molecular formula C25H30FN and a molecular weight of 363.52 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-5-[2-(4-hexylcyclohexyl)ethynyl]pyridine.

Molecular Properties

Compound Name2-(4-fluorophenyl)-5-[2-(4-hexylcyclohexyl)ethynyl]pyridine
PubChem CID19386310
Molecular FormulaC25H30FN
Molecular Weight363.52 g/mol
Exact Mass363.24
IUPAC Name2-(4-fluorophenyl)-5-[2-(4-hexylcyclohexyl)ethynyl]pyridine
SMILESCCCCCCC1CCC(C#Cc2ccc(-c3ccc(F)cc3)nc2)CC1
InChIInChI=1S/C25H30FN/c1-2-3-4-5-6-20-7-9-21(10-8-20)11-12-22-13-18-25(27-19-22)23-14-16-24(26)17-15-23/h13-21H,2-10H2,1H3
InChIKeyBMCXJOOCWNHVAF-UHFFFAOYSA-N
XLogP7.02
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.52
LogP ≤ 57.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1,4-bis[2-(4-pentylcyclohexyl)ethynyl]benzene
CID 19983762
5-[2-(4-ethenylcyclohexyl)ethynyl]-2-(4-fluorophenyl)pyridine
CID 19386412
4-[4-[2-(4-decylcyclohexyl)ethynyl]phenyl]benzonitrile
CID 19984362
6-[4-(4-hexylcyclohexyl)phenyl]pyridine-3-carbonitrile
CID 139631031
1-ethoxy-4-[4-[2-(4-pentylcyclohexyl)ethynyl]phenyl]benzene
CID 19984769
5-heptyl-2-[4-[4-(4-pentylcyclohexyl)butyl]phenyl]pyridine
CID 154424950
5-decyl-2-[4-[4-(4-pentylcyclohexyl)butyl]phenyl]pyridine
CID 154424953
5-hexyl-2-[4-[4-(4-pentylcyclohexyl)butyl]phenyl]pyridine
CID 154424949
1-(1,1,2,2,2-pentafluoroethyl)-4-[2-(4-pentylcyclohexyl)ethynyl]benzene
CID 19983999
1-ethyl-2-fluoro-4-[2-[4-(4-hexylcyclohexyl)cyclohexyl]ethynyl]benzene
CID 19984872
1-(4-butylphenyl)-2-fluoro-4-[2-(4-pentylcyclohexyl)ethynyl]benzene
CID 57113325
5-octyl-2-[4-[2-(4-pentylcyclohexyl)ethyl]phenyl]pyridine
CID 18609154

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-5-[2-(4-hexylcyclohexyl)ethynyl]pyridine?
The IUPAC name of 2-(4-fluorophenyl)-5-[2-(4-hexylcyclohexyl)ethynyl]pyridine (CID 19386310) is 2-(4-fluorophenyl)-5-[2-(4-hexylcyclohexyl)ethynyl]pyridine.
What is the SMILES notation for 2-(4-fluorophenyl)-5-[2-(4-hexylcyclohexyl)ethynyl]pyridine?
The canonical SMILES for 2-(4-fluorophenyl)-5-[2-(4-hexylcyclohexyl)ethynyl]pyridine is CCCCCCC1CCC(C#Cc2ccc(-c3ccc(F)cc3)nc2)CC1.
What is the InChIKey of 2-(4-fluorophenyl)-5-[2-(4-hexylcyclohexyl)ethynyl]pyridine?
The InChIKey is BMCXJOOCWNHVAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30FN/c1-2-3-4-5-6-20-7-9-21(10-8-20)11-12-22-13-18-25(27-19-22)23-14-16-24(26)17-15-23/h13-21H,2-10H2,1H3.
What are the key properties of 2-(4-fluorophenyl)-5-[2-(4-hexylcyclohexyl)ethynyl]pyridine?
2-(4-fluorophenyl)-5-[2-(4-hexylcyclohexyl)ethynyl]pyridine has a molecular weight of 363.52 g/mol, XLogP of 7.02, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-5-[2-(4-hexylcyclohexyl)ethynyl]pyridine is sourced from PubChem (CID 19386310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).