5-[2-[4-(4-butylcyclohexyl)cyclohexyl]ethynyl]-2,3-difluoropyridine

C23H31F2N — CID 23190532

IUPAC5-[2-[4-(4-butylcyclohexyl)cyclohexyl]ethynyl]-2,3-difluoropyridine
SMILESCCCCC1CCC(C2CCC(C#Cc3cnc(F)c(F)c3)CC2)CC1
InChIInChI=1S/C23H31F2N/c1-2-3-4-17-7-11-20(12-8-17)21-13-9-18(10-14-21)5-6-19-15-22(24)23(25)26-16-19/h15-18,20-21H,2-4,7-14H2,1H3
InChIKeyKBVGGYRPKGBWCJ-UHFFFAOYSA-N
MW359.50 g/mol
LogP6.51
Rot. Bonds4

About 5-[2-[4-(4-butylcyclohexyl)cyclohexyl]ethynyl]-2,3-difluoropyridine

5-[2-[4-(4-butylcyclohexyl)cyclohexyl]ethynyl]-2,3-difluoropyridine (PubChem CID 23190532) has the molecular formula C23H31F2N and a molecular weight of 359.50 g/mol. Its IUPAC name is 5-[2-[4-(4-butylcyclohexyl)cyclohexyl]ethynyl]-2,3-difluoropyridine.

Molecular Properties

Compound Name5-[2-[4-(4-butylcyclohexyl)cyclohexyl]ethynyl]-2,3-difluoropyridine
PubChem CID23190532
Molecular FormulaC23H31F2N
Molecular Weight359.50 g/mol
Exact Mass359.24
IUPAC Name5-[2-[4-(4-butylcyclohexyl)cyclohexyl]ethynyl]-2,3-difluoropyridine
SMILESCCCCC1CCC(C2CCC(C#Cc3cnc(F)c(F)c3)CC2)CC1
InChIInChI=1S/C23H31F2N/c1-2-3-4-17-7-11-20(12-8-17)21-13-9-18(10-14-21)5-6-19-15-22(24)23(25)26-16-19/h15-18,20-21H,2-4,7-14H2,1H3
InChIKeyKBVGGYRPKGBWCJ-UHFFFAOYSA-N
XLogP6.51
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.50
LogP ≤ 56.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-ethyl-2-fluoro-4-[2-[4-(4-hexylcyclohexyl)cyclohexyl]ethynyl]benzene
CID 19984872
2,3-difluoro-5-[2-[4-(4-pentylcyclohexyl)cyclohexyl]ethyl]pyridine
CID 23190634
1,3-difluoro-2-(1,1,2,3,3,3-hexafluoropropoxy)-5-[2-[4-(4-pentylcyclohexyl)cyclohexyl]ethynyl]benzene
CID 22080351
2,5-bis[2-(4-propylcyclohexyl)ethynyl]pyrimidine
CID 19984733
1,4-bis[2-(4-pentylcyclohexyl)ethynyl]benzene
CID 19983762
2-(3,4-difluorophenyl)-5-[2-(4-propylcyclohexyl)ethynyl]pyrimidine
CID 19386309
2-(4-fluorophenyl)-5-[2-(4-hexylcyclohexyl)ethynyl]pyridine
CID 19386310
1-[2-[4-(4-heptylcyclohexyl)cyclohexyl]ethynyl]-4-hexylbenzene
CID 19984313
1-[2-[4-(4-butylcyclohexyl)cyclohexyl]ethynyl]-2,3-difluoro-4-methoxybenzene
CID 68646201
1-(4-butylphenyl)-2-fluoro-4-[2-(4-pentylcyclohexyl)ethynyl]benzene
CID 57113325
2-chloro-4-[2-[4-(4-hexylcyclohexyl)cyclohexyl]ethynyl]-1-pentylbenzene
CID 19984662
1-butoxy-2,3-difluoro-4-[2-[4-(4-pentylcyclohexyl)cyclohexyl]ethynyl]benzene
CID 19985174

Frequently Asked Questions

What is the IUPAC name of 5-[2-[4-(4-butylcyclohexyl)cyclohexyl]ethynyl]-2,3-difluoropyridine?
The IUPAC name of 5-[2-[4-(4-butylcyclohexyl)cyclohexyl]ethynyl]-2,3-difluoropyridine (CID 23190532) is 5-[2-[4-(4-butylcyclohexyl)cyclohexyl]ethynyl]-2,3-difluoropyridine.
What is the SMILES notation for 5-[2-[4-(4-butylcyclohexyl)cyclohexyl]ethynyl]-2,3-difluoropyridine?
The canonical SMILES for 5-[2-[4-(4-butylcyclohexyl)cyclohexyl]ethynyl]-2,3-difluoropyridine is CCCCC1CCC(C2CCC(C#Cc3cnc(F)c(F)c3)CC2)CC1.
What is the InChIKey of 5-[2-[4-(4-butylcyclohexyl)cyclohexyl]ethynyl]-2,3-difluoropyridine?
The InChIKey is KBVGGYRPKGBWCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31F2N/c1-2-3-4-17-7-11-20(12-8-17)21-13-9-18(10-14-21)5-6-19-15-22(24)23(25)26-16-19/h15-18,20-21H,2-4,7-14H2,1H3.
What are the key properties of 5-[2-[4-(4-butylcyclohexyl)cyclohexyl]ethynyl]-2,3-difluoropyridine?
5-[2-[4-(4-butylcyclohexyl)cyclohexyl]ethynyl]-2,3-difluoropyridine has a molecular weight of 359.50 g/mol, XLogP of 6.51, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[4-(4-butylcyclohexyl)cyclohexyl]ethynyl]-2,3-difluoropyridine is sourced from PubChem (CID 23190532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).