2-[2-[4-[2-(4-ethyl-2-fluorophenyl)ethynyl]-2-fluorophenyl]ethynyl]-6-fluoronaphthalene

C28H17F3 — CID 139858954

IUPAC2-[2-[4-[2-(4-ethyl-2-fluorophenyl)ethynyl]-2-fluorophenyl]ethynyl]-6-fluoronaphthalene
SMILESCCc1ccc(C#Cc2ccc(C#Cc3ccc4cc(F)ccc4c3)c(F)c2)c(F)c1
InChIInChI=1S/C28H17F3/c1-2-19-3-8-22(27(30)16-19)10-5-21-6-11-23(28(31)17-21)9-4-20-7-12-25-18-26(29)14-13-24(25)15-20/h3,6-8,11-18H,2H2,1H3
InChIKeyAKOFKAUMRJBDGF-UHFFFAOYSA-N
MW410.44 g/mol
LogP6.62
Rot. Bonds1

About 2-[2-[4-[2-(4-ethyl-2-fluorophenyl)ethynyl]-2-fluorophenyl]ethynyl]-6-fluoronaphthalene

2-[2-[4-[2-(4-ethyl-2-fluorophenyl)ethynyl]-2-fluorophenyl]ethynyl]-6-fluoronaphthalene (PubChem CID 139858954) has the molecular formula C28H17F3 and a molecular weight of 410.44 g/mol. Its IUPAC name is 2-[2-[4-[2-(4-ethyl-2-fluorophenyl)ethynyl]-2-fluorophenyl]ethynyl]-6-fluoronaphthalene.

Molecular Properties

Compound Name2-[2-[4-[2-(4-ethyl-2-fluorophenyl)ethynyl]-2-fluorophenyl]ethynyl]-6-fluoronaphthalene
PubChem CID139858954
Molecular FormulaC28H17F3
Molecular Weight410.44 g/mol
Exact Mass410.13
IUPAC Name2-[2-[4-[2-(4-ethyl-2-fluorophenyl)ethynyl]-2-fluorophenyl]ethynyl]-6-fluoronaphthalene
SMILESCCc1ccc(C#Cc2ccc(C#Cc3ccc4cc(F)ccc4c3)c(F)c2)c(F)c1
InChIInChI=1S/C28H17F3/c1-2-19-3-8-22(27(30)16-19)10-5-21-6-11-23(28(31)17-21)9-4-20-7-12-25-18-26(29)14-13-24(25)15-20/h3,6-8,11-18H,2H2,1H3
InChIKeyAKOFKAUMRJBDGF-UHFFFAOYSA-N
XLogP6.62
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.44
LogP ≤ 56.62
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

6-[2-[4-[2-(4-ethyl-2-fluorophenyl)ethynyl]phenyl]ethynyl]-1,2-difluoronaphthalene
CID 139857447
6-[2-[4-(4-ethyl-2-fluorophenyl)-2-fluorophenyl]ethynyl]-2,3-difluoronaphthalene
CID 139846670
2-[2-[4-(4-butylphenyl)-2-fluorophenyl]ethynyl]-6-fluoronaphthalene
CID 139858681
1-[2-(4-ethylphenyl)ethynyl]-2-fluoro-4-[2-(3-fluoro-4-methylphenyl)ethynyl]benzene
CID 22112309
2-[2-[4-[2-(4-but-3-enyl-2-fluorophenyl)ethynyl]phenyl]ethynyl]-6-fluoronaphthalene
CID 139859511
4-ethyl-2-fluoro-1-[2-[4-[2-(4-methylphenyl)ethynyl]phenyl]ethynyl]benzene
CID 22112344
2,3-difluoro-6-[2-(2-fluoro-4-propylphenyl)ethynyl]naphthalene
CID 139846949
2-[2-[4-[2-(4-but-3-enylphenyl)ethyl]-2-fluorophenyl]ethynyl]-6-fluoronaphthalene
CID 139859195
2-[2-[2,6-difluoro-4-[2-(2-fluoro-4-methylphenyl)ethynyl]phenyl]ethynyl]-6-fluoronaphthalene
CID 139859176
2-[2-[2,6-difluoro-4-[2-(2-fluoro-4-propoxyphenyl)ethynyl]phenyl]ethynyl]-6-fluoronaphthalene
CID 139858835
2-fluoro-6-[2-[4-[2-(2-fluoro-4-methoxyphenyl)ethynyl]phenyl]ethynyl]naphthalene
CID 139857229
1-[2-[4-[2-(4-ethylphenyl)ethynyl]phenyl]ethynyl]-2-fluoro-4-methylbenzene
CID 22112182

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[2-(4-ethyl-2-fluorophenyl)ethynyl]-2-fluorophenyl]ethynyl]-6-fluoronaphthalene?
The IUPAC name of 2-[2-[4-[2-(4-ethyl-2-fluorophenyl)ethynyl]-2-fluorophenyl]ethynyl]-6-fluoronaphthalene (CID 139858954) is 2-[2-[4-[2-(4-ethyl-2-fluorophenyl)ethynyl]-2-fluorophenyl]ethynyl]-6-fluoronaphthalene.
What is the SMILES notation for 2-[2-[4-[2-(4-ethyl-2-fluorophenyl)ethynyl]-2-fluorophenyl]ethynyl]-6-fluoronaphthalene?
The canonical SMILES for 2-[2-[4-[2-(4-ethyl-2-fluorophenyl)ethynyl]-2-fluorophenyl]ethynyl]-6-fluoronaphthalene is CCc1ccc(C#Cc2ccc(C#Cc3ccc4cc(F)ccc4c3)c(F)c2)c(F)c1.
What is the InChIKey of 2-[2-[4-[2-(4-ethyl-2-fluorophenyl)ethynyl]-2-fluorophenyl]ethynyl]-6-fluoronaphthalene?
The InChIKey is AKOFKAUMRJBDGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H17F3/c1-2-19-3-8-22(27(30)16-19)10-5-21-6-11-23(28(31)17-21)9-4-20-7-12-25-18-26(29)14-13-24(25)15-20/h3,6-8,11-18H,2H2,1H3.
What are the key properties of 2-[2-[4-[2-(4-ethyl-2-fluorophenyl)ethynyl]-2-fluorophenyl]ethynyl]-6-fluoronaphthalene?
2-[2-[4-[2-(4-ethyl-2-fluorophenyl)ethynyl]-2-fluorophenyl]ethynyl]-6-fluoronaphthalene has a molecular weight of 410.44 g/mol, XLogP of 6.62, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-[2-(4-ethyl-2-fluorophenyl)ethynyl]-2-fluorophenyl]ethynyl]-6-fluoronaphthalene is sourced from PubChem (CID 139858954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).