2,3,6-trifluoro-5-[2-[4-(4-hexylphenyl)cyclohexyl]ethynyl]pyridine

C25H28F3N — CID 23190534

IUPAC2,3,6-trifluoro-5-[2-[4-(4-hexylphenyl)cyclohexyl]ethynyl]pyridine
SMILESCCCCCCc1ccc(C2CCC(C#Cc3cc(F)c(F)nc3F)CC2)cc1
InChIInChI=1S/C25H28F3N/c1-2-3-4-5-6-18-7-12-20(13-8-18)21-14-9-19(10-15-21)11-16-22-17-23(26)25(28)29-24(22)27/h7-8,12-13,17,19,21H,2-6,9-10,14-15H2,1H3
InChIKeyUXIKDYISJZSGGN-UHFFFAOYSA-N
MW399.50 g/mol
LogP6.95
Rot. Bonds6

About 2,3,6-trifluoro-5-[2-[4-(4-hexylphenyl)cyclohexyl]ethynyl]pyridine

2,3,6-trifluoro-5-[2-[4-(4-hexylphenyl)cyclohexyl]ethynyl]pyridine (PubChem CID 23190534) has the molecular formula C25H28F3N and a molecular weight of 399.50 g/mol. Its IUPAC name is 2,3,6-trifluoro-5-[2-[4-(4-hexylphenyl)cyclohexyl]ethynyl]pyridine.

Molecular Properties

Compound Name2,3,6-trifluoro-5-[2-[4-(4-hexylphenyl)cyclohexyl]ethynyl]pyridine
PubChem CID23190534
Molecular FormulaC25H28F3N
Molecular Weight399.50 g/mol
Exact Mass399.22
IUPAC Name2,3,6-trifluoro-5-[2-[4-(4-hexylphenyl)cyclohexyl]ethynyl]pyridine
SMILESCCCCCCc1ccc(C2CCC(C#Cc3cc(F)c(F)nc3F)CC2)cc1
InChIInChI=1S/C25H28F3N/c1-2-3-4-5-6-18-7-12-20(13-8-18)21-14-9-19(10-15-21)11-16-22-17-23(26)25(28)29-24(22)27/h7-8,12-13,17,19,21H,2-6,9-10,14-15H2,1H3
InChIKeyUXIKDYISJZSGGN-UHFFFAOYSA-N
XLogP6.95
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.50
LogP ≤ 56.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-[2-[4-(4-butylphenyl)cyclohexyl]ethynyl]-2,6-difluoropyridine;2,6-difluoro-3-[2-[4-(4-propylphenyl)cyclohexyl]ethynyl]pyridine
CID 67924036
1-heptyl-4-[2-[4-(4-pentylphenyl)cyclohexyl]ethynyl]benzene
CID 19984134
1-butyl-4-[2-[4-(4-heptylphenyl)cyclohexyl]ethynyl]benzene
CID 19983904
2,3-difluoro-6-[4-[2-(4-heptylphenyl)ethynyl]cyclohexyl]naphthalene
CID 139847149
2,6-difluoro-3-[2-[4-(4-propylphenyl)cyclohexyl]ethynyl]pyridine
CID 19765437
1-octyl-4-[2-[4-(4-propylphenyl)cyclohexyl]ethynyl]benzene
CID 19984382
1-hexyl-4-[2-[4-(4-propylphenyl)cyclohexyl]ethynyl]benzene
CID 19984884
1-butyl-4-[4-[2-(4-propylphenyl)ethynyl]cyclohexyl]benzene;1-heptyl-4-[4-[2-(4-propylphenyl)ethynyl]cyclohexyl]benzene;1-hexyl-4-[4-[2-(4-propylphenyl)ethynyl]cyclohexyl]benzene;1-pentyl-4-[4-[2-(4-propylphenyl)ethynyl]cyclohexyl]benzene
CID 173394264
1-methyl-4-[2-[4-(4-nonylphenyl)cyclohexyl]ethynyl]benzene
CID 19984178
1,2-difluoro-6-[4-[2-(2-fluoro-4-pentylphenyl)ethynyl]cyclohexyl]naphthalene
CID 139846938
1-butyl-4-[2-[4-(4-butylphenyl)cyclohexyl]ethynyl]benzene
CID 19983873
1-hexyl-4-[4-[2-[4-(trifluoromethyl)phenyl]ethynyl]cyclohexyl]benzene
CID 19984122

Frequently Asked Questions

What is the IUPAC name of 2,3,6-trifluoro-5-[2-[4-(4-hexylphenyl)cyclohexyl]ethynyl]pyridine?
The IUPAC name of 2,3,6-trifluoro-5-[2-[4-(4-hexylphenyl)cyclohexyl]ethynyl]pyridine (CID 23190534) is 2,3,6-trifluoro-5-[2-[4-(4-hexylphenyl)cyclohexyl]ethynyl]pyridine.
What is the SMILES notation for 2,3,6-trifluoro-5-[2-[4-(4-hexylphenyl)cyclohexyl]ethynyl]pyridine?
The canonical SMILES for 2,3,6-trifluoro-5-[2-[4-(4-hexylphenyl)cyclohexyl]ethynyl]pyridine is CCCCCCc1ccc(C2CCC(C#Cc3cc(F)c(F)nc3F)CC2)cc1.
What is the InChIKey of 2,3,6-trifluoro-5-[2-[4-(4-hexylphenyl)cyclohexyl]ethynyl]pyridine?
The InChIKey is UXIKDYISJZSGGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28F3N/c1-2-3-4-5-6-18-7-12-20(13-8-18)21-14-9-19(10-15-21)11-16-22-17-23(26)25(28)29-24(22)27/h7-8,12-13,17,19,21H,2-6,9-10,14-15H2,1H3.
What are the key properties of 2,3,6-trifluoro-5-[2-[4-(4-hexylphenyl)cyclohexyl]ethynyl]pyridine?
2,3,6-trifluoro-5-[2-[4-(4-hexylphenyl)cyclohexyl]ethynyl]pyridine has a molecular weight of 399.50 g/mol, XLogP of 6.95, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,6-trifluoro-5-[2-[4-(4-hexylphenyl)cyclohexyl]ethynyl]pyridine is sourced from PubChem (CID 23190534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).