6-[4-[2-(4-butyl-2-fluorophenyl)ethynyl]cyclohexyl]-2,3-difluoronaphthalene

C28H27F3 — CID 139846656

IUPAC6-[4-[2-(4-butyl-2-fluorophenyl)ethynyl]cyclohexyl]-2,3-difluoronaphthalene
SMILESCCCCc1ccc(C#CC2CCC(c3ccc4cc(F)c(F)cc4c3)CC2)c(F)c1
InChIInChI=1S/C28H27F3/c1-2-3-4-20-8-12-22(26(29)15-20)11-7-19-5-9-21(10-6-19)23-13-14-24-17-27(30)28(31)18-25(24)16-23/h8,12-19,21H,2-6,9-10H2,1H3
InChIKeyPURWFMKPPDJDFN-UHFFFAOYSA-N
MW420.52 g/mol
LogP7.93
Rot. Bonds4

About 6-[4-[2-(4-butyl-2-fluorophenyl)ethynyl]cyclohexyl]-2,3-difluoronaphthalene

6-[4-[2-(4-butyl-2-fluorophenyl)ethynyl]cyclohexyl]-2,3-difluoronaphthalene (PubChem CID 139846656) has the molecular formula C28H27F3 and a molecular weight of 420.52 g/mol. Its IUPAC name is 6-[4-[2-(4-butyl-2-fluorophenyl)ethynyl]cyclohexyl]-2,3-difluoronaphthalene.

Molecular Properties

Compound Name6-[4-[2-(4-butyl-2-fluorophenyl)ethynyl]cyclohexyl]-2,3-difluoronaphthalene
PubChem CID139846656
Molecular FormulaC28H27F3
Molecular Weight420.52 g/mol
Exact Mass420.21
IUPAC Name6-[4-[2-(4-butyl-2-fluorophenyl)ethynyl]cyclohexyl]-2,3-difluoronaphthalene
SMILESCCCCc1ccc(C#CC2CCC(c3ccc4cc(F)c(F)cc4c3)CC2)c(F)c1
InChIInChI=1S/C28H27F3/c1-2-3-4-20-8-12-22(26(29)15-20)11-7-19-5-9-21(10-6-19)23-13-14-24-17-27(30)28(31)18-25(24)16-23/h8,12-19,21H,2-6,9-10H2,1H3
InChIKeyPURWFMKPPDJDFN-UHFFFAOYSA-N
XLogP7.93
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.52
LogP ≤ 57.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1,2-difluoro-6-[4-[2-(2-fluoro-4-pentylphenyl)ethynyl]cyclohexyl]naphthalene
CID 139846938
6-[4-[2-(2,6-difluoro-4-pentylphenyl)ethynyl]cyclohexyl]-2,3-difluoronaphthalene
CID 139847060
2,3-difluoro-6-[4-[2-(4-heptylphenyl)ethynyl]cyclohexyl]naphthalene
CID 139847149
2,3-difluoro-6-[4-(4-hexylphenyl)cyclohexyl]naphthalene
CID 139846844
3-[2-[4-(4-butylphenyl)cyclohexyl]ethynyl]-2,6-difluoropyridine;2,6-difluoro-3-[2-[4-(4-propylphenyl)cyclohexyl]ethynyl]pyridine
CID 67924036
2,3,6-trifluoro-5-[2-[4-(4-hexylphenyl)cyclohexyl]ethynyl]pyridine
CID 23190534
6-[2-[4-(4-butylphenyl)cyclohexyl]ethynyl]-1,2,3,8-tetrafluoronaphthalene
CID 139847298
6-[4-[2-(2,6-difluoro-4-methylphenyl)ethynyl]cyclohexyl]-2,3-difluoronaphthalene
CID 139846583
1-butyl-4-[2-[4-(4-butylphenyl)cyclohexyl]ethynyl]benzene
CID 19983873
2-(4-methylcyclohexyl)-6-pentylnaphthalene
CID 20500456
5-heptyl-2-[2-[4-(4-methylphenyl)cyclohexyl]ethynyl]benzonitrile
CID 19984310
2,6-difluoro-3-[2-[4-(4-propylphenyl)cyclohexyl]ethynyl]pyridine
CID 19765437

Frequently Asked Questions

What is the IUPAC name of 6-[4-[2-(4-butyl-2-fluorophenyl)ethynyl]cyclohexyl]-2,3-difluoronaphthalene?
The IUPAC name of 6-[4-[2-(4-butyl-2-fluorophenyl)ethynyl]cyclohexyl]-2,3-difluoronaphthalene (CID 139846656) is 6-[4-[2-(4-butyl-2-fluorophenyl)ethynyl]cyclohexyl]-2,3-difluoronaphthalene.
What is the SMILES notation for 6-[4-[2-(4-butyl-2-fluorophenyl)ethynyl]cyclohexyl]-2,3-difluoronaphthalene?
The canonical SMILES for 6-[4-[2-(4-butyl-2-fluorophenyl)ethynyl]cyclohexyl]-2,3-difluoronaphthalene is CCCCc1ccc(C#CC2CCC(c3ccc4cc(F)c(F)cc4c3)CC2)c(F)c1.
What is the InChIKey of 6-[4-[2-(4-butyl-2-fluorophenyl)ethynyl]cyclohexyl]-2,3-difluoronaphthalene?
The InChIKey is PURWFMKPPDJDFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F3/c1-2-3-4-20-8-12-22(26(29)15-20)11-7-19-5-9-21(10-6-19)23-13-14-24-17-27(30)28(31)18-25(24)16-23/h8,12-19,21H,2-6,9-10H2,1H3.
What are the key properties of 6-[4-[2-(4-butyl-2-fluorophenyl)ethynyl]cyclohexyl]-2,3-difluoronaphthalene?
6-[4-[2-(4-butyl-2-fluorophenyl)ethynyl]cyclohexyl]-2,3-difluoronaphthalene has a molecular weight of 420.52 g/mol, XLogP of 7.93, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[2-(4-butyl-2-fluorophenyl)ethynyl]cyclohexyl]-2,3-difluoronaphthalene is sourced from PubChem (CID 139846656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).